RMG Output

Species (169)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)
StructureLabelSMILESMW
(g/mol)
-1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 36.98 4.97 4.97 4.97 4.97
Thermo library: BurkeH2O2
Ar Ar [Ar] 39.35
-1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 30.12 4.97 4.97 4.97 4.97
Thermo library: BurkeH2O2
He He [He] 4.00
-1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 34.97 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
Ne Ne [Ne] 20.18
-1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 45.77 6.95 7.09 7.80 8.33
Thermo library: BurkeH2O2
N2 N2 N#N 28.01
1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.00 54.75 8.34 9.46 11.35 12.49
Thermo library: BurkeH2O2
OOH(1) OOH(1) [O]O 33.01
2.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.90 43.90 7.15 7.06 7.35 7.87
Thermo library: BurkeH2O2
OH(2) OH(2) [OH] 17.01
3.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.39 4.97 4.97 4.97 4.97
Thermo library: BurkeH2O2
H(3) H(3) [H] 1.01
4.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.56 38.46 4.97 4.97 4.97 4.97
Thermo library: BurkeH2O2
O(4) O(4) [O] 16.00
5.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.16 46.44 9.37 10.85 14.01 16.21
Thermo library: DFT_QCI_thermo
CH3(5) CH3(5) [CH3] 15.03
6.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.53 55.65 10.41 12.34 15.17 16.86
Thermo library: BurkeH2O2
O2(6) O2(6) OO 34.01
7.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.43 101.20 45.19 69.57 104.96 121.29
Thermo group additivity estimation: group(Cs-CsCsCsCs) +
gauche(Cs(Cs(CsRR)CsCsCs)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsCs)Cs(CsCsR)RR)) + int15(Cs(Cs(CsCsCs)Cs(CsCsR)RR)) + other(R)
+ group(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R)
C8H18(7) C8H18(7) CC(C)CC(C)(C)C 114.23
8.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.06 107.61 44.67 68.24 103.94 120.98
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsCsR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)
C8H18(8) C8H18(8) CCC(C)CC(C)C 114.23
9.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.62 110.29 44.96 68.16 103.92 120.69
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)
C8H18(9) C8H18(9) CCCCC(C)CC 114.23
10.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.07 89.55 34.27 49.66 71.67 82.70
Thermo group additivity estimation: group(Cs-CsCsCsOs) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-
CsH) + gauche(Os(Cs(CsCsCs)R)) + other(R)
C5H12O(10) C5H12O(10) CCC(C)(C)O 88.15
11.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.04 102.17 38.33 56.27 83.62 96.73
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-
CsH) + gauche(Os(Cs(CsRR)R)) + other(R)
C6H14O(11) C6H14O(11) CCCC(C)CO 102.17
12.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.21 115.33 48.04 71.99 108.70 125.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
C9H18(12) C9H18(12) CCCC(C)C=C(C)C 126.24
13.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.52 81.14 26.24 44.76 71.75 85.41
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopentane)
C6H12(13) C6H12(13) CC1CCCC1 84.16
14.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.19 118.32 49.89 73.64 107.33 122.76
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C10H16(14) C10H16(14) C=CC(C)=CCCC(=C)C 136.23
15.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.82 85.82 30.59 47.82 73.99 85.93
Thermo group additivity estimation: group(Cs-CbHHH) + other(R) + group(Cs-CbHHH)
+ other(R) + group(Cb-Cs) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) +
other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) +
other(R) + ring(Benzene)
Xylene(15) Xylene(15) Cc1ccc(C)cc1 106.17
16.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.47 121.43 51.87 76.32 113.24 130.98
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-
Od)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Od)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-OdCsCs) + other(R) + group(Od-
Cd) + other(R)
C9H18O(16) C9H18O(16) CC(C)CC(=O)CC(C)C 142.24
17.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.77 113.66 45.72 67.68 100.95 116.47
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Od)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Od)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-OdCsCs) + other(R) +
group(Od-Cd) + other(R)
C8H16O(17) C8H16O(17) CC(=O)C(C)CC(C)C 128.21
18.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-173.91 149.94 76.80 110.90 156.94 179.23
Thermo group additivity estimation: group(Cs-CsCsCsOs) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsCsCsOs) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-
CsCsOsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsOsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Os-CsCs) +
gauche(Os(Cs(CsCsCs)Cs(CsCsR))) + int15(Os(Cs(CsCsCs)Cs(CsCsR))) + other(R) +
group(Os-CsCs) + gauche(Os(Cs(CsCsCs)Cs(CsRR))) + other(R) + group(Os-CsH) +
gauche(Os(Cs(CsRR)R)) + other(R)
S(18) S(18) CC(C)(C)OCC(CO)OC(C)(C)C 204.31
19.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.22 116.09 49.50 73.60 109.52 125.94
Thermo group additivity estimation: group(Cs-CsCsOsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsOsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-CsCs)
+ gauche(Os(Cs(CsCsR)Cs(CsCsR))) + other(R)
C8H18O(19) C8H18O(19) CCC(CC)OC(C)C 130.23
20.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.20 93.08 42.56 70.12 108.28 125.13
Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) +
group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-
CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + polycyclic(s3_4_6_ene_1)
C10H16(20) C10H16(20) CC1=CCC2CC1C2(C)C 136.23
21.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.37 112.33 42.08 62.83 94.84 109.22
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs
-(Cds-Od)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-OdCsOs) + other(R) +
group(Os-Cs(Cds-Od)) + gauche(Os(Cs(CsRR)R)) + other(R) + group(Od-Cd) +
other(R)
S(21) S(21) CC(=O)OCCC(C)C 130.18
22.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.57 103.67 37.66 55.24 82.49 94.82
Thermo group additivity estimation: group(Cs-(Cds-Od)CsCsH) + gauche(Cs(CsCsRR))
+ other(R) + group(Cs-CsOsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-OdCsOs) +
other(R) + group(Os-Cs(Cds-Od)) + gauche(Os(Cs(CsRR)R)) + other(R) + group(Od-
Cd) + other(R)
S(22) S(22) CCOC(=O)C(C)C 116.16
23.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.79 85.28 24.49 38.76 61.52 71.42
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) +
group(Cs-(Cds-Od)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group
(Cd-CdCs(CO)) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Od(Cds-
Cds)Cs) + other(R) + group(Od-Cd) + other(R) + ring(Cyclopentane)
C6H8O(23) C6H8O(23) CC1=CCCC1=O 96.13
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.58 118.48 52.91 83.18 127.17 151.14
Thermo group additivity estimation: group(Cs-CsCsOsH) + other(R) + group(Cs-
CsCsOsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-
CsHHH) + other(R) + group(Os-CsCs) + other(R) + ring(Tetrahydrofuran)
S(24) S(24) CCCCCC1CCC(C)O1 156.27
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.29 108.59 42.80 63.69 96.18 111.45
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R)
C8H16(25) C8H16(25) CCCCC=C(C)C 112.21
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.59 108.15 41.55 63.48 96.20 111.73
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R)
C8H16(26) C8H16(26) CCCC=CC(C)C 112.21
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.84 108.15 41.55 63.44 96.24 111.72
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
C8H16(27) C8H16(27) CCC=CCC(C)C 112.21
28.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.21 107.77 41.93 63.37 96.25 111.56
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
C8H16(28) C8H16(28) CC=CCCC(C)C 112.21
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.27 108.60 42.17 63.91 96.55 111.83
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C8H16(29) C8H16(29) C=CCCCC(C)C 112.21
30.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 49.00 7.02 7.43 8.36 8.71
Thermo library: BurkeH2O2
O2(30) O2(30) [O][O] 32.00
31.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.80 45.10 8.03 8.42 9.85 11.27
Thermo library: BurkeH2O2
O(31) O(31) O 18.02
32.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 31.21 6.92 6.97 7.21 7.73
Thermo library: BurkeH2O2
H2(32) H2(32) [H][H] 2.02
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.81 44.47 8.60 10.94 17.01 20.50
Thermo library: primaryThermoLibrary
C(33) C(33) C 16.04
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.56 46.64 8.34 8.91 10.50 11.68
Thermo library: primaryThermoLibrary
CH2(34) CH2(34) [CH2] 14.03
35.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.03 105.06 44.32 66.17 100.23 115.92
Thermo group additivity estimation: group(Cs-CsCsCsCs) +
gauche(Cs(Cs(CsRR)CsCsCs)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsCs)Cs(CsCsR)RR)) + int15(Cs(Cs(CsCsCs)Cs(CsCsR)RR)) + other(R)
+ group(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + radical(Tertalkyl)
C8H17(35) C8H17(35) C[C](C)CC(C)(C)C 113.22
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.08 105.64 43.67 66.61 100.81 116.02
Thermo group additivity estimation: group(Cs-CsCsCsCs) +
gauche(Cs(Cs(CsRR)CsCsCs)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsCs)Cs(CsCsR)RR)) + int15(Cs(Cs(CsCsCs)Cs(CsCsR)RR)) + other(R)
+ group(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + radical(Cs_S)
C8H17(36) C8H17(36) CC(C)[CH]C(C)(C)C 113.22
37.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.43 107.22 44.61 67.54 101.00 116.40
Thermo group additivity estimation: group(Cs-CsCsCsCs) +
gauche(Cs(Cs(CsRR)CsCsCs)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsCs)Cs(CsCsR)RR)) + int15(Cs(Cs(CsCsCs)Cs(CsCsR)RR)) + other(R)
+ group(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + radical(Neopentyl)
C8H17(37) C8H17(37) [CH2]C(C)(C)CC(C)C 113.22
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.43 104.92 44.60 67.73 101.15 117.48
Thermo group additivity estimation: group(Cs-CsCsCsCs) +
gauche(Cs(Cs(CsRR)CsCsCs)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsCs)Cs(CsCsR)RR)) + int15(Cs(Cs(CsCsCs)Cs(CsCsR)RR)) + other(R)
+ group(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + radical(Isobutyl)
C8H17(38) C8H17(38) [CH2]C(C)CC(C)(C)C 113.22
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.66 112.85 43.64 64.93 99.08 115.56
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsCsR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Tertalkyl)
C8H17(39) C8H17(39) CC[C](C)CC(C)C 113.22
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.66 111.47 43.64 64.93 99.08 115.56
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsCsR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Tertalkyl)
C8H17(40) C8H17(40) CCC(C)C[C](C)C 113.22
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.71 112.05 43.17 65.28 99.79 115.71
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsCsR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S)
C8H17(41) C8H17(41) CCC(C)[CH]C(C)C 113.22
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.71 112.05 43.17 65.28 99.79 115.71
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsCsR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S)
C8H17(42) C8H17(42) C[CH]C(C)CC(C)C 113.22
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.06 111.32 44.09 66.39 100.14 117.17
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsCsR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl)
C8H17(43) C8H17(43) [CH2]C(C)CC(C)CC 113.22
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.06 111.32 44.09 66.39 100.14 117.17
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsCsR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl)
C8H17(44) C8H17(44) [CH2]C(CC)CC(C)C 113.22
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.06 111.02 43.91 66.34 100.27 116.31
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsCsR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ)
C8H17(45) C8H17(45) [CH2]CC(C)CC(C)C 113.22
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.22 115.53 43.82 64.94 98.89 115.26
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Tertalkyl)
C8H17(46) C8H17(46) CCCC[C](C)CC 113.22
47.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.27 114.73 43.48 65.25 99.58 115.66
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S)
C8H17(47) C8H17(47) CCC[CH]C(C)CC 113.22
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.27 115.19 43.06 64.43 99.05 115.87
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC)
C8H17(48) C8H17(48) CC[CH]CC(C)CC 113.22
49.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.27 114.73 43.48 65.25 99.58 115.66
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S)
C8H17(49) C8H17(49) C[CH]C(C)CCCC 113.22
50.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.27 115.42 43.30 64.82 99.34 116.15
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC)
C8H17(50) C8H17(50) C[CH]CCC(C)CC 113.22
51.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.62 114.01 44.42 66.29 100.13 116.92
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl)
C8H17(51) C8H17(51) [CH2]C(CC)CCCC 113.22
52.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.62 113.71 44.27 66.25 100.19 116.16
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ)
C8H17(52) C8H17(52) [CH2]CCCC(C)CC 113.22
53.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.62 113.71 44.27 66.25 100.19 116.16
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ)
C8H17(53) C8H17(53) [CH2]CC(C)CCCC 113.22
54.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.53 92.84 32.63 47.29 67.56 77.89
Thermo group additivity estimation: group(Cs-CsCsCsOs) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-
CsH) + gauche(Os(Cs(CsCsCs)R)) + other(R) + radical(CCJCO)
C5H11O(54) C5H11O(54) C[CH]C(C)(C)O 87.14
55.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 91.57 35.19 49.26 68.51 78.30
Thermo group additivity estimation: group(Cs-CsCsCsOs) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-
CsH) + gauche(Os(Cs(CsCsCs)R)) + other(R) + radical(CJC(C)2O)
C5H11O(55) C5H11O(55) [CH2]C(C)(O)CC 87.14
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.07 92.96 33.51 47.75 68.02 78.02
Thermo group additivity estimation: group(Cs-CsCsCsOs) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-
CsH) + gauche(Os(Cs(CsCsCs)R)) + other(R) + radical(RCCJ)
C5H11O(56) C5H11O(56) [CH2]CC(C)(C)O 87.14
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.55 88.45 32.82 47.47 68.99 79.17
Thermo group additivity estimation: group(Cs-CsCsCsOs) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-
CsH) + gauche(Os(Cs(CsCsCs)R)) + other(R) + radical(CC(C)2OJ)
C5H11O(57) C5H11O(57) CCC(C)(C)[O] 87.14
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.86 101.98 36.53 53.79 80.36 92.93
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-
CsH) + gauche(Os(Cs(CsRR)R)) + other(R) + radical(CCJ(C)CO)
C6H13O(58) C6H13O(58) CCC[C](C)CO 101.17
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.69 106.61 36.68 53.42 79.25 91.48
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-
CsH) + gauche(Os(Cs(CsRR)R)) + other(R) + radical(Cs_S)
C6H13O(59) C6H13O(59) CC[CH]C(C)CO 101.17
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.69 107.30 36.57 53.03 78.90 92.09
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-
CsH) + gauche(Os(Cs(CsRR)R)) + other(R) + radical(RCCJC)
C6H13O(60) C6H13O(60) C[CH]CC(C)CO 101.17
61.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.75 103.09 38.87 55.69 80.14 92.29
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-
CsH) + gauche(Os(Cs(CsRR)R)) + other(R) + radical(CCsJOH)
C6H13O(61) C6H13O(61) CCCC(C)[CH]O 101.17
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.04 105.89 37.69 54.48 79.72 92.90
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-
CsH) + gauche(Os(Cs(CsRR)R)) + other(R) + radical(Isobutyl)
C6H13O(62) C6H13O(62) [CH2]C(CO)CCC 101.17
63.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.04 105.59 37.49 54.43 79.82 92.05
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-
CsH) + gauche(Os(Cs(CsRR)R)) + other(R) + radical(RCCJ)
C6H13O(63) C6H13O(63) [CH2]CCC(C)CO 101.17
64.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.29 103.08 36.18 53.01 80.18 93.00
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-
CsH) + gauche(Os(Cs(CsRR)R)) + other(R) + radical(CCOJ)
C6H13O(64) C6H13O(64) CCCC(C)C[O] 101.17
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.91 111.64 46.22 69.29 105.19 122.39
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_T)
C9H17(65) C9H17(65) CCC[C](C)C=C(C)C 125.23
66.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.14 119.77 46.38 69.13 104.36 120.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S)
C9H17(66) C9H17(66) CC[CH]C(C)C=C(C)C 125.23
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.14 120.46 46.23 68.72 104.06 121.20
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)
C9H17(67) C9H17(67) C[CH]CC(C)C=C(C)C 125.23
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.79 119.04 47.37 70.19 104.84 122.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C9H17(68) C9H17(68) [CH2]C(C=C(C)C)CCC 125.23
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.79 118.74 47.19 70.15 104.93 121.22
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)
C9H17(69) C9H17(69) [CH2]CCC(C)C=C(C)C 125.23
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.89 113.57 47.44 71.17 106.17 122.39
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C9H17(70) C9H17(70) [CH2]C(C)=CC(C)CCC 125.23
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.69 117.14 47.51 70.23 104.70 121.10
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C9H17(71) C9H17(71) CCCC(C)[C]=C(C)C 125.23
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.88 86.38 25.38 41.31 67.03 79.93
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopentane) +
radical(Tertalkyl)
C6H11(72) C6H11(72) C[C]1CCCC1 83.15
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.83 85.58 24.70 41.81 67.51 80.16
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopentane) +
radical(Cs_S)
C6H11(73) C6H11(73) CC1[CH]CCC1 83.15
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.78 86.04 24.44 40.92 67.06 80.43
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopentane) +
radical(cyclopentane)
C6H11(74) C6H11(74) CC1C[CH]CC1 83.15
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.48 84.85 25.66 42.91 67.97 81.59
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopentane) +
radical(Isobutyl)
C6H11(75) C6H11(75) [CH2]C1CCCC1 83.15
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.65 115.76 48.99 72.34 104.26 119.01
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C10H15(76) C10H15(76) [CH2]C(C)=CCC=C(C)C=C 135.23
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.45 116.77 47.73 71.22 104.20 120.01
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CC=CCJ)
C10H15(77) C10H15(77) [CH2]C=C(C)C=CCC(=C)C 135.23
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.29 116.57 49.24 72.90 104.61 119.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C10H15(78) C10H15(78) [CH2]C(=C)CCC=C(C)C=C 135.23
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.29 116.57 49.24 72.90 104.61 119.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C10H15(79) C10H15(79) [CH2]C(C=C)=CCCC(=C)C 135.23
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.09 120.13 49.40 71.88 103.29 118.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C10H15(80) C10H15(80) C=CC(C)=[C]CCC(=C)C 135.23
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.89 119.03 49.88 72.39 104.04 119.63
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CJC=C)
C10H15(81) C10H15(81) C=[C]C(C)=CCCC(=C)C 135.23
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.29 119.71 49.63 72.37 103.75 118.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C10H15(82) C10H15(82) [CH]=C(C)CCC=C(C)C=C 135.23
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.29 119.71 49.63 72.37 103.75 118.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C10H15(83) C10H15(83) [CH]=CC(C)=CCCC(=C)C 135.23
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.22 83.26 31.31 48.02 71.71 83.84
Thermo group additivity estimation: group(Cs-CbHHH) + other(R) + group(Cs-CbHHH)
+ other(R) + group(Cb-Cs) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) +
other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) +
other(R) + ring(Benzene) + radical(Benzyl_P)
C8H9(84) C8H9(84) [CH2]c1ccc(C)cc1 105.16
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.72 88.67 30.17 45.90 69.54 80.71
Thermo group additivity estimation: group(Cs-CbHHH) + other(R) + group(Cs-CbHHH)
+ other(R) + group(Cb-Cs) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) +
other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) +
other(R) + ring(Benzene) + radical(CbJ)
C8H9(85) C8H9(85) Cc1[c]cc(C)cc1 105.16
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.08 126.67 51.10 72.79 108.41 125.60
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-
Od)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Od)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-OdCsCs) + other(R) + group(Od-
Cd) + other(R) + radical(Tertalkyl)
C9H17O(86) C9H17O(86) C[C](C)CC(=O)CC(C)C 141.23
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.58 121.77 49.98 75.01 109.97 126.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsCsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsOs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Os-(Cds-Cd)H) + gauche(Os(RR)) + other(R) + radical(C=C(C)OJ)
C9H17O(87) C9H17O(87) CC(C)C=C([O])CC(C)C 141.23
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.48 126.52 51.35 74.47 109.40 127.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-
Od)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Od)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-OdCsCs) + other(R) + group(Od-
Cd) + other(R) + radical(Isobutyl)
C9H17O(88) C9H17O(88) [CH2]C(C)CC(=O)CC(C)C 141.23
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.37 117.53 44.93 64.33 95.80 111.24
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Od)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Od)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-OdCsCs) + other(R) +
group(Od-Cd) + other(R) + radical(Tertalkyl)
C8H15O(89) C8H15O(89) C[C](C)CC(C)C(C)=O 127.20
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.35 112.79 45.76 66.97 97.60 112.37
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR))
+ other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsOs) +
gauche(CsOsCdSs) + other(R) + group(Os-(Cds-Cd)H) + gauche(Os(RR)) + other(R) +
radical(C=C(C)OJ)
C8H15O(90) C8H15O(90) CC([O])=C(C)CC(C)C 127.20
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.23 116.96 44.15 65.25 96.94 111.65
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Od)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Od)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-OdCsCs) + other(R) +
group(Od-Cd) + other(R) + radical(CCJCC=O)
C8H15O(91) C8H15O(91) CC(=O)C(C)[CH]C(C)C 127.20
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.77 117.38 45.11 65.89 97.02 112.69
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Od)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Od)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-OdCsCs) + other(R) +
group(Od-Cd) + other(R) + radical(Isobutyl)
C8H15O(92) C8H15O(92) [CH2]C(C)CC(C)C(C)=O 127.20
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.22 116.55 46.47 67.18 97.37 111.95
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Od)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Od)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-OdCsCs) + other(R) +
group(Od-Cd) + other(R) + radical(CJC(C)C=O)
C8H15O(93) C8H15O(93) [CH2]C(CC(C)C)C(C)=O 127.20
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.08 112.81 45.13 67.27 97.84 112.88
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsOs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Os-(Cds-Cd)H) + gauche(Os(RR)) + other(R) + radical(C=C(C)OJ)
C8H15O(94) C8H15O(94) C=C([O])C(C)CC(C)C 127.20
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.52 153.65 76.89 108.49 152.48 174.02
Thermo group additivity estimation: group(Cs-CsCsCsOs) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsCsCsOs) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-
CsCsOsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsOsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Os-CsCs) +
gauche(Os(Cs(CsCsCs)Cs(CsCsR))) + int15(Os(Cs(CsCsCs)Cs(CsCsR))) + other(R) +
group(Os-CsCs) + gauche(Os(Cs(CsCsCs)Cs(CsRR))) + other(R) + group(Os-CsH) +
gauche(Os(Cs(CsRR)R)) + other(R) + radical(C2CsJOCs)
S(95) S(95) CC(C)(C)OC[C](CO)OC(C)(C)C 203.30
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.61 150.27 77.67 110.77 153.74 174.76
Thermo group additivity estimation: group(Cs-CsCsCsOs) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsCsCsOs) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-
CsCsOsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsOsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Os-CsCs) +
gauche(Os(Cs(CsCsCs)Cs(CsCsR))) + int15(Os(Cs(CsCsCs)Cs(CsCsR))) + other(R) +
group(Os-CsCs) + gauche(Os(Cs(CsCsCs)Cs(CsRR))) + other(R) + group(Os-CsH) +
gauche(Os(Cs(CsRR)R)) + other(R) + radical(CCsJOCs)
S(96) S(96) CC(C)(C)O[CH]C(CO)OC(C)(C)C 203.30
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.63 150.86 77.46 110.20 153.64 174.80
Thermo group additivity estimation: group(Cs-CsCsCsOs) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsCsCsOs) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-
CsCsOsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsOsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Os-CsCs) +
gauche(Os(Cs(CsCsCs)Cs(CsCsR))) + int15(Os(Cs(CsCsCs)Cs(CsCsR))) + other(R) +
group(Os-CsCs) + gauche(Os(Cs(CsCsCs)Cs(CsRR))) + other(R) + group(Os-CsH) +
gauche(Os(Cs(CsRR)R)) + other(R) + radical(CCsJOH)
S(97) S(97) CC(C)(C)OCC([CH]O)OC(C)(C)C 203.30
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.27 154.61 78.12 110.48 153.48 174.54
Thermo group additivity estimation: group(Cs-CsCsCsOs) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsCsCsOs) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-
CsCsOsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsOsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Os-CsCs) +
gauche(Os(Cs(CsCsCs)Cs(CsCsR))) + int15(Os(Cs(CsCsCs)Cs(CsCsR))) + other(R) +
group(Os-CsCs) + gauche(Os(Cs(CsCsCs)Cs(CsRR))) + other(R) + group(Os-CsH) +
gauche(Os(Cs(CsRR)R)) + other(R) + radical(CJC(C)OC)
S(98) S(98) [CH2]C(C)(C)OCC(CO)OC(C)(C)C 203.30
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.27 154.61 78.12 110.48 153.48 174.54
Thermo group additivity estimation: group(Cs-CsCsCsOs) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsCsCsOs) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-
CsCsOsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsOsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Os-CsCs) +
gauche(Os(Cs(CsCsCs)Cs(CsCsR))) + int15(Os(Cs(CsCsCs)Cs(CsCsR))) + other(R) +
group(Os-CsCs) + gauche(Os(Cs(CsCsCs)Cs(CsRR))) + other(R) + group(Os-CsH) +
gauche(Os(Cs(CsRR)R)) + other(R) + radical(CJC(C)OC)
S(99) S(99) [CH2]C(C)(C)OC(CO)COC(C)(C)C 203.30
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.16 150.85 74.85 107.58 153.53 175.53
Thermo group additivity estimation: group(Cs-CsCsCsOs) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsCsCsOs) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-
CsCsOsH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsOsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Os-CsCs) +
gauche(Os(Cs(CsCsCs)Cs(CsCsR))) + int15(Os(Cs(CsCsCs)Cs(CsCsR))) + other(R) +
group(Os-CsCs) + gauche(Os(Cs(CsCsCs)Cs(CsRR))) + other(R) + group(Os-CsH) +
gauche(Os(Cs(CsRR)R)) + other(R) + radical(CCOJ)
S(100) S(100) CC(C)(C)OCC(C[O])OC(C)(C)C 203.30
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.83 118.43 49.43 71.46 104.60 120.86
Thermo group additivity estimation: group(Cs-CsCsOsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsOsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-CsCs)
+ gauche(Os(Cs(CsCsR)Cs(CsCsR))) + other(R) + radical(C2CsJOCs)
S(101) S(101) CC[C](CC)OC(C)C 129.22
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.83 118.43 49.43 71.46 104.60 120.86
Thermo group additivity estimation: group(Cs-CsCsOsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsOsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-CsCs)
+ gauche(Os(Cs(CsCsR)Cs(CsCsR))) + other(R) + radical(C2CsJOCs)
S(102) S(102) CCC(CC)O[C](C)C 129.22
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.69 119.39 47.93 71.16 105.51 121.11
Thermo group additivity estimation: group(Cs-CsCsOsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsOsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-CsCs)
+ gauche(Os(Cs(CsCsR)Cs(CsCsR))) + other(R) + radical(CCJCO)
S(103) S(103) C[CH]C(CC)OC(C)C 129.22
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.58 118.57 50.67 73.36 105.73 121.31
Thermo group additivity estimation: group(Cs-CsCsOsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsOsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-CsCs)
+ gauche(Os(Cs(CsCsR)Cs(CsCsR))) + other(R) + radical(CJC(C)OC)
S(104) S(104) [CH2]C(C)OC(CC)CC 129.22
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.23 119.51 48.67 71.76 105.72 121.27
Thermo group additivity estimation: group(Cs-CsCsOsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsOsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Os-CsCs)
+ gauche(Os(Cs(CsCsR)Cs(CsCsR))) + other(R) + radical(RCCJ)
S(105) S(105) [CH2]CC(CC)OC(C)C 129.22
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
56.60 98.32 41.71 66.66 103.63 119.63
Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) +
group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-
CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + polycyclic(s3_4_6_ene_1) +
radical(Tertalkyl)
S(106) S(106) CC1=CC[C]2CC1C2(C)C 135.23
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.50 89.39 40.73 67.42 104.78 121.58
Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) +
group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-
CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + polycyclic(s3_4_6_ene_1) +
radical(Allyl_T)
S(107) S(107) CC1=CCC2C[C]1C2(C)C 135.23
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.00 97.59 41.21 67.14 104.10 120.09
Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) +
group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-
CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + polycyclic(s3_4_6_ene_1) +
radical(cyclobutane)
S(108) S(108) CC1=CCC2[CH]C1C2(C)C 135.23
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.03 88.57 39.84 67.19 104.75 121.80
Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds-
Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) +
other(R) + group(Cds-CdsCsH) + other(R) + polycyclic(s3_4_6_ene_1) +
radical(Allyl_T)
S(109) S(109) C[C]1C=CC2CC1C2(C)C 135.23
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.20 96.92 41.98 68.10 104.28 120.25
Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) +
group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-
CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + polycyclic(s3_4_6_ene_1) +
radical(Neopentyl)
S(110) S(110) [CH2]C1(C)C2CC=C(C)C1C2 135.23
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.30 91.33 41.98 69.32 105.71 121.68
Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) +
group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-
CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + polycyclic(s3_4_6_ene_1) +
radical(Allyl_P)
S(111) S(111) [CH2]C1=CCC2CC1C2(C)C 135.23
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.10 94.89 42.20 68.22 104.49 120.35
Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) +
group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-
CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + polycyclic(s3_4_6_ene_1) +
radical(Cds_S)
S(112) S(112) CC1=[C]CC2CC1C2(C)C 135.23
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.97 116.19 41.00 59.69 89.58 103.82
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs
-(Cds-Od)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-OdCsOs) + other(R) +
group(Os-Cs(Cds-Od)) + gauche(Os(Cs(CsRR)R)) + other(R) + group(Od-Cd) +
other(R) + radical(Tertalkyl)
S(113) S(113) C[C](C)CCOC(C)=O 129.18
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.83 115.63 40.38 60.43 90.85 104.20
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs
-(Cds-Od)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-OdCsOs) + other(R) +
group(Os-Cs(Cds-Od)) + gauche(Os(Cs(CsRR)R)) + other(R) + group(Od-Cd) +
other(R) + radical(CCJCO)
S(114) S(114) CC(=O)OC[CH]C(C)C 129.18
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.77 113.31 43.11 62.96 91.55 104.17
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs
-(Cds-Od)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-OdCsOs) + other(R) +
group(Os-Cs(Cds-Od)) + gauche(Os(Cs(CsRR)R)) + other(R) + group(Od-Cd) +
other(R) + radical(CCsJOC(O))
S(115) S(115) CC(=O)O[CH]CC(C)C 129.18
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.37 116.04 41.37 61.02 91.03 105.24
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs
-(Cds-Od)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-OdCsOs) + other(R) +
group(Os-Cs(Cds-Od)) + gauche(Os(Cs(CsRR)R)) + other(R) + group(Od-Cd) +
other(R) + radical(Isobutyl)
S(116) S(116) [CH2]C(C)CCOC(C)=O 129.18
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.70 114.59 42.12 61.92 91.40 104.49
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsOsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs
-(Cds-Od)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-OdCsOs) + other(R) +
group(Os-Cs(Cds-Od)) + gauche(Os(Cs(CsRR)R)) + other(R) + group(Od-Cd) +
other(R) + radical(CJCO)
S(117) S(117) [CH2]C(=O)OCCC(C)C 129.18
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.39 102.11 35.87 52.76 79.21 91.07
Thermo group additivity estimation: group(Cs-(Cds-Od)CsCsH) + gauche(Cs(CsCsRR))
+ other(R) + group(Cs-CsOsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-OdCsOs) +
other(R) + group(Os-Cs(Cds-Od)) + gauche(Os(Cs(CsRR)R)) + other(R) + group(Od-
Cd) + other(R) + radical(CCJ(C)CO)
S(118) S(118) CCOC(=O)[C](C)C 115.15
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.98 104.65 38.80 55.40 79.06 89.95
Thermo group additivity estimation: group(Cs-(Cds-Od)CsCsH) + gauche(Cs(CsCsRR))
+ other(R) + group(Cs-CsOsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-OdCsOs) +
other(R) + group(Os-Cs(Cds-Od)) + gauche(Os(Cs(CsRR)R)) + other(R) + group(Od-
Cd) + other(R) + radical(CCsJOC(O))
S(119) S(119) C[CH]OC(=O)C(C)C 115.15
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.02 106.56 38.43 54.74 78.90 90.29
Thermo group additivity estimation: group(Cs-(Cds-Od)CsCsH) + gauche(Cs(CsCsRR))
+ other(R) + group(Cs-CsOsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-OdCsOs) +
other(R) + group(Os-Cs(Cds-Od)) + gauche(Os(Cs(CsRR)R)) + other(R) + group(Od-
Cd) + other(R) + radical(CJC(C)C=O)
S(120) S(120) [CH2]C(C)C(=O)OCC 115.15
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.90 105.94 37.79 54.37 78.91 90.24
Thermo group additivity estimation: group(Cs-(Cds-Od)CsCsH) + gauche(Cs(CsCsRR))
+ other(R) + group(Cs-CsOsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-OdCsOs) +
other(R) + group(Os-Cs(Cds-Od)) + gauche(Os(Cs(CsRR)R)) + other(R) + group(Od-
Cd) + other(R) + radical(CJCO)
S(121) S(121) [CH2]COC(=O)C(C)C 115.15
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.65 77.08 21.39 37.69 59.93 68.54
Thermo group additivity estimation: group(Cs-(Cds-Od)CsCsH) + other(R) +
group(Cs-(Cds-Od)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group
(Cds-OdCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) +
other(R) + group(Od-Cd) + other(R) + ring(Cyclopentane) + radical(C=CCJ(C)C=O)
C6H7O(122) C6H7O(122) C[C]1C=CCC1=O 95.12
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.86 80.52 27.99 41.83 59.28 67.87
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) +
group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group
(Cds-Cds(Cds-Cds)Os) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Os-(Cds-Cd)H) + other(R) + ring(Cyclopentadiene) +
radical(C=C(C)OJ)
C6H7O(123) C6H7O(123) CC1=CCC=C1[O] 95.12
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.50 82.14 24.12 38.16 58.63 67.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) +
group(Cs-(Cds-Od)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group
(Cd-CdCs(CO)) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Od(Cds-
Cds)Cs) + other(R) + group(Od-Cd) + other(R) + ring(Cyclopentane) +
radical(C=C(C=O)CJ)
C6H7O(124) C6H7O(124) [CH2]C1=CCCC1=O 95.12
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.81 87.09 24.14 36.86 57.75 66.63
Thermo group additivity estimation: group(Cs-(Cds-Od)CsHH) + other(R) + group(Cs
-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cd-
CdCs(CO)) + other(R) + group(Cds-Od(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsH) +
other(R) + group(Od-Cd) + other(R) + ring(Cyclopentane) + radical(cyclopentene-
vinyl)
C6H7O(125) C6H7O(125) CC1=[C]CCC1=O 95.12
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.19 122.19 52.96 80.75 122.81 145.84
Thermo group additivity estimation: group(Cs-CsCsOsH) + other(R) + group(Cs-
CsCsOsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-
CsHHH) + other(R) + group(Os-CsCs) + other(R) + ring(Tetrahydrofuran) +
radical(C2CsJOCs)
S(126) S(126) CCCCC[C]1CCC(C)O1 155.26
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.19 122.19 52.96 80.75 122.81 145.84
Thermo group additivity estimation: group(Cs-CsCsOsH) + other(R) + group(Cs-
CsCsOsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-
CsHHH) + other(R) + group(Os-CsCs) + other(R) + ring(Tetrahydrofuran) +
radical(C2CsJOCs)
S(127) S(127) CCCCCC1CC[C](C)O1 155.26
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.05 121.78 51.28 80.80 123.11 146.32
Thermo group additivity estimation: group(Cs-CsCsOsH) + other(R) + group(Cs-
CsCsOsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-
CsHHH) + other(R) + group(Os-CsCs) + other(R) + ring(Tetrahydrofuran) +
radical(CCJCO)
S(128) S(128) CCCC[CH]C1CCC(C)O1 155.26
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.05 121.78 51.28 80.80 123.11 146.32
Thermo group additivity estimation: group(Cs-CsCsOsH) + other(R) + group(Cs-
CsCsOsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-
CsHHH) + other(R) + group(Os-CsCs) + other(R) + ring(Tetrahydrofuran) +
radical(CCJCO)
S(129) S(129) CCCCCC1[CH]CC(C)O1 155.26
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.05 121.78 51.28 80.80 123.11 146.32
Thermo group additivity estimation: group(Cs-CsCsOsH) + other(R) + group(Cs-
CsCsOsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-
CsHHH) + other(R) + group(Os-CsCs) + other(R) + ring(Tetrahydrofuran) +
radical(CCJCO)
S(130) S(130) CCCCCC1C[CH]C(C)O1 155.26
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.24 123.38 51.11 79.33 122.50 146.15
Thermo group additivity estimation: group(Cs-CsCsOsH) + other(R) + group(Cs-
CsCsOsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-
CsHHH) + other(R) + group(Os-CsCs) + other(R) + ring(Tetrahydrofuran) +
radical(RCCJCC)
S(131) S(131) CC[CH]CCC1CCC(C)O1 155.26
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.24 123.38 51.11 79.33 122.50 146.15
Thermo group additivity estimation: group(Cs-CsCsOsH) + other(R) + group(Cs-
CsCsOsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-
CsHHH) + other(R) + group(Os-CsCs) + other(R) + ring(Tetrahydrofuran) +
radical(RCCJCC)
S(132) S(132) CCC[CH]CC1CCC(C)O1 155.26
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.24 123.61 51.29 79.77 122.72 146.46
Thermo group additivity estimation: group(Cs-CsCsOsH) + other(R) + group(Cs-
CsCsOsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-
CsHHH) + other(R) + group(Os-CsCs) + other(R) + ring(Tetrahydrofuran) +
radical(RCCJC)
S(133) S(133) C[CH]CCCC1CCC(C)O1 155.26
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.94 120.96 54.20 82.75 123.75 146.40
Thermo group additivity estimation: group(Cs-CsCsOsH) + other(R) + group(Cs-
CsCsOsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-
CsHHH) + other(R) + group(Os-CsCs) + other(R) + ring(Tetrahydrofuran) +
radical(CJC(C)OC)
S(134) S(134) [CH2]C1CCC(CCCCC)O1 155.26
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.59 121.90 52.14 81.29 123.46 146.48
Thermo group additivity estimation: group(Cs-CsCsOsH) + other(R) + group(Cs-
CsCsOsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-
CsHHH) + other(R) + group(Os-CsCs) + other(R) + ring(Tetrahydrofuran) +
radical(RCCJ)
S(135) S(135) [CH2]CCCCC1CCC(C)O1 155.26
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.06 113.49 40.74 60.03 91.27 106.41
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJCC)
C8H15(136) C8H15(136) CC[CH]CC=C(C)C 111.20
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.06 113.72 40.98 60.42 91.54 106.71
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJC)
C8H15(137) C8H15(137) C[CH]CCC=C(C)C 111.20
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.71 103.08 39.72 60.78 92.69 108.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_T)
C8H15(138) C8H15(138) CCCC=C[C](C)C 111.20
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.71 112.01 41.94 61.84 92.41 106.73
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ)
C8H15(139) C8H15(139) [CH2]CCCC=C(C)C 111.20
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.81 106.84 42.31 62.81 93.71 107.98
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P)
C8H15(140) C8H15(140) [CH2]C(C)=CCCCC 111.20
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.61 110.40 42.28 61.94 92.16 106.63
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S)
C8H15(141) C8H15(141) CCCC[C]=C(C)C 111.20
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.76 113.28 39.97 60.04 91.85 107.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJC)
C8H15(142) C8H15(142) C[CH]CC=CC(C)C 111.20
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.66 104.34 40.02 61.36 93.05 107.89
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ radical(Allyl_S)
C8H15(143) C8H15(143) CCC=C[CH]C(C)C 111.20
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.41 111.87 40.96 61.63 92.39 107.92
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C8H15(144) C8H15(144) [CH2]C(C)C=CCCC 111.20
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.41 111.57 40.78 61.57 92.52 107.06
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ)
C8H15(145) C8H15(145) [CH2]CCC=CC(C)C 111.20
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.31 109.96 41.22 61.55 92.50 106.92
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S)
C8H15(146) C8H15(146) CCCC=[C]C(C)C 111.20
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.31 109.96 41.22 61.55 92.50 106.92
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S)
C8H15(147) C8H15(147) CCC[C]=CC(C)C 111.20
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.56 112.01 40.56 60.09 91.41 106.32
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ radical(Tertalkyl)
C8H15(148) C8H15(148) CCC=CC[C](C)C 111.20
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.66 104.34 40.02 61.36 93.05 107.89
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ radical(Allyl_S)
C8H15(149) C8H15(149) C[CH]C=CCC(C)C 111.20
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.16 111.87 40.96 61.59 92.42 107.91
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ radical(Isobutyl)
C8H15(150) C8H15(150) [CH2]C(C)CC=CCC 111.20
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.16 111.57 40.78 61.53 92.56 107.05
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ radical(RCCJ)
C8H15(151) C8H15(151) [CH2]CC=CCC(C)C 111.20
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.06 109.96 41.24 61.50 92.53 106.91
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ radical(Cds_S)
C8H15(152) C8H15(152) CC[C]=CCC(C)C 111.20
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.06 109.96 41.24 61.50 92.53 106.91
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ radical(Cds_S)
C8H15(153) C8H15(153) CCC=[C]CC(C)C 111.20
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.19 111.63 40.80 60.13 91.26 106.13
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Tertalkyl)
C8H15(154) C8H15(154) CC=CCC[C](C)C 111.20
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.14 112.21 40.47 60.45 91.92 106.53
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Cs_S)
C8H15(155) C8H15(155) CC=CC[CH]C(C)C 111.20
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.79 111.49 41.40 61.49 92.49 107.79
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Isobutyl)
C8H15(156) C8H15(156) [CH2]C(C)CCC=CC 111.20
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.89 106.02 41.32 62.59 93.60 108.14
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Allyl_P)
C8H15(157) C8H15(157) [CH2]C=CCCC(C)C 111.20
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.69 109.58 41.53 61.52 92.37 106.85
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S)
C8H15(158) C8H15(158) CC=[C]CCC(C)C 111.20
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.69 109.58 41.53 61.52 92.37 106.85
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S)
C8H15(159) C8H15(159) C[C]=CCCC(C)C 111.20
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.13 112.47 41.11 60.63 91.64 106.39
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Tertalkyl)
C8H15(160) C8H15(160) C=CCCC[C](C)C 111.20
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.08 113.04 40.68 60.95 92.38 106.57
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cs_S)
C8H15(161) C8H15(161) C=CCC[CH]C(C)C 111.20
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.08 113.50 40.36 60.13 91.79 106.99
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJCC)
C8H15(162) C8H15(162) C=CC[CH]CC(C)C 111.20
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.73 112.32 41.58 62.06 92.75 108.01
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C8H15(163) C8H15(163) [CH2]C(C)CCCC=C 111.20
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.63 110.41 41.84 62.01 92.76 107.11
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S)
C8H15(164) C8H15(164) C=[C]CCCC(C)C 111.20
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.83 109.99 42.00 62.56 93.14 107.29
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P)
C8H15(165) C8H15(165) [CH]=CCCCC(C)C 111.20

Reactions (692)

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Reactant 1:   Reactant 2:   Product 1:   Product 2:

 

Reaction List:

IndexReactionFamily
3. O(4) + O2(6) OOH(1) + OH(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.2+5.9+6.3
Arrhenius(A=(0.0135137,'m^3/(mol*s)'), n=2.55919, Ea=(11.4691,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;O_atom_triplet] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -15.13
S298 (cal/mol*K) = 4.54
G298 (kcal/mol) = -16.48
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); O(4), OH(2); ! Estimated using average of templates [O_sec;O_atom_triplet] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+O2(6)=OOH(1)+OH(2) 1.351e+04 2.559 2.741
1. OOH(1) + OOH(1) O2(6) + O2(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+5.3+5.0+4.9
Arrhenius(A=(3.5e+10,'cm^3/(mol*s)'), n=0, Ea=(-13.7026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Orad_O_H;O_rad/NonDeO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -38.53
S298 (cal/mol*K) = -4.85
G298 (kcal/mol) = -37.08
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(30); OOH(1), O2(6); ! Exact match found for rate rule [Orad_O_H;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 2 OOH(1)+OOH(1)=O2(6)+O2(30) 3.500e+10 0.000 -3.275
2. O2(30) + O(31) OOH(1) + OH(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.4-9.2-3.8-1.1
Arrhenius(A=(9.3e+12,'cm^3/(mol*s)'), n=0, Ea=(310.118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Exact match found for rate rule [O_pri;O2b] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 69.70
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = 68.34
! Template reaction: H_Abstraction ! Flux pairs: O2(30), OOH(1); O(31), OH(2); ! Exact match found for rate rule [O_pri;O2b] ! Multiplied by reaction path degeneracy 4 O2(30)+O(31)=OOH(1)+OH(2) 9.300e+12 0.000 74.120
4. O2(30) + H2(32) OOH(1) + H(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.3-3.9+0.2+2.3
Arrhenius(A=(2.9e+14,'cm^3/(mol*s)','*|/',5), n=0, Ea=(236.982,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(800,'K'), comment="""Exact match found for rate rule [H2;O2b] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 55.10
S298 (cal/mol*K) = 1.93
G298 (kcal/mol) = 54.52
! Template reaction: H_Abstraction ! Flux pairs: O2(30), OOH(1); H2(32), H(3); ! Exact match found for rate rule [H2;O2b] ! Multiplied by reaction path degeneracy 4 O2(30)+H2(32)=OOH(1)+H(3) 2.900e+14 0.000 56.640
5. OOH(1) + O(4) OH(2) + O2(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.7+7.0+7.2
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [X_H;O_atom_triplet] for rate rule [Orad_O_H;O_atom_triplet]""")
H298 (kcal/mol) = -53.66
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -53.57
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(30); O(4), OH(2); ! Estimated using template [X_H;O_atom_triplet] for rate rule [Orad_O_H;O_atom_triplet] OOH(1)+O(4)=OH(2)+O2(30) 1.700e+08 1.500 0.000
6. O2(30) + C(33) OOH(1) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.9-4.5-0.4+1.7
Arrhenius(A=(7.94e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(237.777,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methane;O2b] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = 55.98
S298 (cal/mol*K) = 7.71
G298 (kcal/mol) = 53.68
! Template reaction: H_Abstraction ! Flux pairs: O2(30), OOH(1); C(33), CH3(5); ! Exact match found for rate rule [C_methane;O2b] ! Multiplied by reaction path degeneracy 8 O2(30)+C(33)=OOH(1)+CH3(5) 7.940e+13 0.000 56.830
7. O2(6) + CH2(34) OOH(1) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.7+4.6+5.2
Arrhenius(A=(6.30673e-07,'m^3/(mol*s)'), n=3.60919, Ea=(18.1217,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;CH2_triplet] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;CH2_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -22.87
S298 (cal/mol*K) = -1.10
G298 (kcal/mol) = -22.54
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); CH2(34), CH3(5); ! Estimated using average of templates [O_sec;CH2_triplet] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;CH2_triplet] ! Multiplied by reaction path degeneracy 2 O2(6)+CH2(34)=OOH(1)+CH3(5) 6.307e-01 3.609 4.331
8. OOH(1) + C8H18(7) O2(6) + C8H17(35) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.9+4.1+4.7
Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(66.9984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO]""")
H298 (kcal/mol) = 8.87
S298 (cal/mol*K) = 4.76
G298 (kcal/mol) = 7.45
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H18(7), C8H17(35); ! Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO] OOH(1)+C8H18(7)=O2(6)+C8H17(35) 2.800e+12 0.000 16.013
9. O2(6) + C8H17(36) OOH(1) + C8H18(7) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -9.23
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H17(36), C8H18(7); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H17(36)=OOH(1)+C8H18(7) 1.660e-07 5.407 0.040
10. O2(6) + C8H17(37) OOH(1) + C8H18(7) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -11.41
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H17(37), C8H18(7); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H17(37)=OOH(1)+C8H18(7) 3.000e+00 3.280 1.050
11. O2(6) + C8H17(38) OOH(1) + C8H18(7) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -12.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H17(38), C8H18(7); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H17(38)=OOH(1)+C8H18(7) 3.000e+00 3.280 1.050
12. OOH(1) + C8H18(8) O2(6) + C8H17(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.9+4.1+4.7
Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(66.9984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO]""")
H298 (kcal/mol) = 8.87
S298 (cal/mol*K) = 6.14
G298 (kcal/mol) = 7.04
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H18(8), C8H17(39); ! Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO] OOH(1)+C8H18(8)=O2(6)+C8H17(39) 2.800e+12 0.000 16.013
13. OOH(1) + C8H18(8) O2(6) + C8H17(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.9+4.1+4.7
Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(66.9984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO]""")
H298 (kcal/mol) = 8.87
S298 (cal/mol*K) = 4.76
G298 (kcal/mol) = 7.45
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H18(8), C8H17(40); ! Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO] OOH(1)+C8H18(8)=O2(6)+C8H17(40) 2.800e+12 0.000 16.013
14. O2(6) + C8H17(41) OOH(1) + C8H18(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -9.23
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H17(41), C8H18(8); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H17(41)=OOH(1)+C8H18(8) 1.660e-07 5.407 0.040
15. O2(6) + C8H17(42) OOH(1) + C8H18(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -9.23
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H17(42), C8H18(8); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H17(42)=OOH(1)+C8H18(8) 1.660e-07 5.407 0.040
16. O2(6) + C8H17(43) OOH(1) + C8H18(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -12.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H17(43), C8H18(8); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H17(43)=OOH(1)+C8H18(8) 3.000e+00 3.280 1.050
17. O2(6) + C8H17(44) OOH(1) + C8H18(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -12.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H17(44), C8H18(8); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H17(44)=OOH(1)+C8H18(8) 3.000e+00 3.280 1.050
18. O2(6) + C8H17(45) OOH(1) + C8H18(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = -12.18
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H17(45), C8H18(8); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H17(45)=OOH(1)+C8H18(8) 3.000e+00 3.280 1.050
19. OOH(1) + C8H18(9) O2(6) + C8H17(46) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.9+4.1+4.7
Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(66.9984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO]""")
H298 (kcal/mol) = 8.87
S298 (cal/mol*K) = 6.14
G298 (kcal/mol) = 7.04
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H18(9), C8H17(46); ! Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO] OOH(1)+C8H18(9)=O2(6)+C8H17(46) 2.800e+12 0.000 16.013
20. O2(6) + C8H17(47) OOH(1) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -9.23
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H17(47), C8H18(9); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H17(47)=OOH(1)+C8H18(9) 1.660e-07 5.407 0.040
21. O2(6) + C8H17(48) OOH(1) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -9.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H17(48), C8H18(9); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H17(48)=OOH(1)+C8H18(9) 1.660e-07 5.407 0.040
22. O2(6) + C8H17(49) OOH(1) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -9.23
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H17(49), C8H18(9); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H17(49)=OOH(1)+C8H18(9) 1.660e-07 5.407 0.040
23. O2(6) + C8H17(50) OOH(1) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -6.03
G298 (kcal/mol) = -9.02
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H17(50), C8H18(9); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H17(50)=OOH(1)+C8H18(9) 1.660e-07 5.407 0.040
24. O2(6) + C8H17(51) OOH(1) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -12.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H17(51), C8H18(9); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H17(51)=OOH(1)+C8H18(9) 3.000e+00 3.280 1.050
25. O2(6) + C8H17(52) OOH(1) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = -12.18
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H17(52), C8H18(9); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H17(52)=OOH(1)+C8H18(9) 3.000e+00 3.280 1.050
26. O2(6) + C8H17(53) OOH(1) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = -12.18
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H17(53), C8H18(9); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H17(53)=OOH(1)+C8H18(9) 3.000e+00 3.280 1.050
27. O2(6) + C5H11O(54) OOH(1) + C5H12O(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.01
S298 (cal/mol*K) = -4.20
G298 (kcal/mol) = -10.76
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C5H11O(54), C5H12O(10); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C5H11O(54)=OOH(1)+C5H12O(10) 1.660e-07 5.407 0.040
28. O2(6) + C5H11O(55) OOH(1) + C5H12O(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.9+4.6+5.1
Arrhenius(A=(0.42,'cm^3/(mol*s)'), n=3.53, Ea=(6.52704,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs\Cs2\O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -15.40
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = -14.53
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C5H11O(55), C5H12O(10); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs\Cs2\O] ! Multiplied by reaction path degeneracy 2 O2(6)+C5H11O(55)=OOH(1)+C5H12O(10) 4.200e-01 3.530 1.560
29. O2(6) + C5H11O(56) OOH(1) + C5H12O(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.8+4.3+4.7
Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=2.94, Ea=(1.92464,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs\H2\Cs|Cs|O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = -12.18
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C5H11O(56), C5H12O(10); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs\H2\Cs|Cs|O] ! Multiplied by reaction path degeneracy 2 O2(6)+C5H11O(56)=OOH(1)+C5H12O(10) 1.150e+01 2.940 0.460
30. O2(6) + C5H11O(57) OOH(1) + C5H12O(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.7+4.0+4.8
Arrhenius(A=(1.13409e-07,'m^3/(mol*s)'), n=3.855, Ea=(36.6518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;O_sec_rad] for rate rule [H2O2;O_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -18.99
S298 (cal/mol*K) = 0.20
G298 (kcal/mol) = -19.05
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C5H11O(57), C5H12O(10); ! Estimated using template [H2O2;O_sec_rad] for rate rule [H2O2;O_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C5H11O(57)=OOH(1)+C5H12O(10) 1.134e-01 3.855 8.760
31. O2(6) + C6H13O(58) C6H14O(11) + OOH(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.1+4.8+5.2
Arrhenius(A=(2.91,'cm^3/(mol*s)'), n=3.31, Ea=(5.89944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/Cs2/Cs\O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -0.66
S298 (cal/mol*K) = -0.71
G298 (kcal/mol) = -0.44
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C6H13O(58), C6H14O(11); ! Exact match found for rate rule [H2O2;C_rad/Cs2/Cs\O] ! Multiplied by reaction path degeneracy 2 O2(6)+C6H13O(58)=C6H14O(11)+OOH(1) 2.910e+00 3.310 1.410
32. O2(6) + C6H13O(59) C6H14O(11) + OOH(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -9.23
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C6H13O(59), C6H14O(11); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C6H13O(59)=C6H14O(11)+OOH(1) 1.660e-07 5.407 0.040
33. O2(6) + C6H13O(60) C6H14O(11) + OOH(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -6.03
G298 (kcal/mol) = -9.02
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C6H13O(60), C6H14O(11); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C6H13O(60)=C6H14O(11)+OOH(1) 1.660e-07 5.407 0.040
34. O2(6) + C6H13O(61) C6H14O(11) + OOH(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.6+5.2+5.7
Arrhenius(A=(57,'cm^3/(mol*s)'), n=3.04, Ea=(5.06264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [H2O2;C_rad/H/CsO] for rate rule [H2O2;C_rad/H/Cs\H\Cs2/O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.76
S298 (cal/mol*K) = -1.82
G298 (kcal/mol) = -7.21
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C6H13O(61), C6H14O(11); ! Estimated using template [H2O2;C_rad/H/CsO] for rate rule [H2O2;C_rad/H/Cs\H\Cs2/O] ! Multiplied by reaction path degeneracy 2 O2(6)+C6H13O(61)=C6H14O(11)+OOH(1) 5.700e+01 3.040 1.210
35. O2(6) + C6H13O(62) C6H14O(11) + OOH(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.0+4.8+5.3
Arrhenius(A=(0.611,'cm^3/(mol*s)'), n=3.53, Ea=(6.35968,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs\H\Cs\Cs|O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -12.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C6H13O(62), C6H14O(11); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs\H\Cs\Cs|O] ! Multiplied by reaction path degeneracy 2 O2(6)+C6H13O(62)=C6H14O(11)+OOH(1) 6.110e-01 3.530 1.520
36. O2(6) + C6H13O(63) C6H14O(11) + OOH(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = -12.18
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C6H13O(63), C6H14O(11); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C6H13O(63)=C6H14O(11)+OOH(1) 3.000e+00 3.280 1.050
37. O2(6) + C6H13O(64) C6H14O(11) + OOH(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.7+4.0+4.8
Arrhenius(A=(1.13409e-07,'m^3/(mol*s)'), n=3.855, Ea=(36.6518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;O_sec_rad] for rate rule [H2O2;O_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -18.22
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = -17.68
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C6H13O(64), C6H14O(11); ! Estimated using template [H2O2;O_sec_rad] for rate rule [H2O2;O_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C6H13O(64)=C6H14O(11)+OOH(1) 1.134e-01 3.855 8.760
38. OOH(1) + C9H18(12) O2(6) + C9H17(65) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+2.7+3.5+3.9
Arrhenius(A=(1.33e+11,'cm^3/(mol*s)'), n=0, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K'), comment="""Estimated using template [C/H/Cs2;O_rad/NonDeO] for rate rule [C/H/Cs2Cd;O_rad/NonDeO]""")
H298 (kcal/mol) = -4.23
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -3.40
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C9H18(12), C9H17(65); ! Estimated using template [C/H/Cs2;O_rad/NonDeO] for rate rule [C/H/Cs2Cd;O_rad/NonDeO] OOH(1)+C9H18(12)=O2(6)+C9H17(65) 1.330e+11 0.000 11.300
39. O2(6) + C9H17(66) OOH(1) + C9H18(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -9.23
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C9H17(66), C9H18(12); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C9H17(66)=OOH(1)+C9H18(12) 1.660e-07 5.407 0.040
40. O2(6) + C9H17(67) OOH(1) + C9H18(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -6.03
G298 (kcal/mol) = -9.02
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C9H17(67), C9H18(12); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C9H17(67)=OOH(1)+C9H18(12) 1.660e-07 5.407 0.040
41. O2(6) + C9H17(68) OOH(1) + C9H18(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -12.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C9H17(68), C9H18(12); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C9H17(68)=OOH(1)+C9H18(12) 3.000e+00 3.280 1.050
42. O2(6) + C9H17(69) OOH(1) + C9H18(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = -12.18
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C9H17(69), C9H18(12); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C9H17(69)=OOH(1)+C9H18(12) 3.000e+00 3.280 1.050
43. OOH(1) + C9H18(12) O2(6) + C9H17(70) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.9+5.8
Arrhenius(A=(0.00346998,'cm^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd;O_rad/NonDeO] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = 0.57
S298 (cal/mol*K) = -0.85
G298 (kcal/mol) = 0.82
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C9H18(12), C9H17(70); ! Exact match found for rate rule [C/H3/Cd;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 6 OOH(1)+C9H18(12)=O2(6)+C9H17(70) 3.470e-03 4.650 9.780
44. O2(6) + C9H17(71) OOH(1) + C9H18(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2O2;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -20.56
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C9H17(71), C9H18(12); ! Exact match found for rate rule [H2O2;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C9H17(71)=OOH(1)+C9H18(12) 8.750e-01 3.590 -4.030
45. O2(6) + C6H11(72) OOH(1) + C6H12(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.1+4.8+5.2
Arrhenius(A=(2.91,'cm^3/(mol*s)'), n=3.31, Ea=(5.89944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/Cs3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -8.87
S298 (cal/mol*K) = -6.14
G298 (kcal/mol) = -7.04
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C6H11(72), C6H12(13); ! Estimated using an average for rate rule [H2O2;C_rad/Cs3] ! Multiplied by reaction path degeneracy 2 O2(6)+C6H11(72)=OOH(1)+C6H12(13) 2.910e+00 3.310 1.410
46. O2(6) + C6H11(73) OOH(1) + C6H12(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -9.23
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C6H11(73), C6H12(13); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C6H11(73)=OOH(1)+C6H12(13) 1.660e-07 5.407 0.040
47. O2(6) + C6H11(74) OOH(1) + C6H12(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -8.77
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -7.04
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C6H11(74), C6H12(13); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C6H11(74)=OOH(1)+C6H12(13) 1.660e-07 5.407 0.040
48. O2(6) + C6H11(75) OOH(1) + C6H12(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -12.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C6H11(75), C6H12(13); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C6H11(75)=OOH(1)+C6H12(13) 3.000e+00 3.280 1.050
49. OOH(1) + C10H16(14) O2(6) + C10H15(76) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.5+5.3
Arrhenius(A=(2.74382e-09,'m^3/(mol*s)'), n=4.4515, Ea=(31.7482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -2.07
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -1.58
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C10H16(14), C10H15(76); ! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 2 OOH(1)+C10H16(14)=O2(6)+C10H15(76) 2.744e-03 4.451 7.588
50. OOH(1) + C10H16(14) O2(6) + C10H15(77) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.5+5.3
Arrhenius(A=(2.74382e-09,'m^3/(mol*s)'), n=4.4515, Ea=(31.7482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.27
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = -10.08
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C10H16(14), C10H15(77); ! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 2 OOH(1)+C10H16(14)=O2(6)+C10H15(77) 2.744e-03 4.451 7.588
51. O2(6) + C10H15(78) OOH(1) + C10H16(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+3.1+4.5+5.4
Arrhenius(A=(0.0351,'cm^3/(mol*s)','*|/',3), n=4.22, Ea=(41.2542,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/H2/Cd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -0.57
S298 (cal/mol*K) = 0.85
G298 (kcal/mol) = -0.82
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C10H15(78), C10H16(14); ! Estimated using an average for rate rule [H2O2;C_rad/H2/Cd] ! Multiplied by reaction path degeneracy 2 O2(6)+C10H15(78)=OOH(1)+C10H16(14) 3.510e-02 4.220 9.860
52. OOH(1) + C10H16(14) O2(6) + C10H15(79) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.1+4.6+5.5
Arrhenius(A=(0.00173499,'cm^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd;O_rad/NonDeO] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = 0.57
S298 (cal/mol*K) = -0.85
G298 (kcal/mol) = 0.82
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C10H16(14), C10H15(79); ! Exact match found for rate rule [C/H3/Cd;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 3 OOH(1)+C10H16(14)=O2(6)+C10H15(79) 1.735e-03 4.650 9.780
53. O2(6) + C10H15(80) OOH(1) + C10H16(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2O2;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -20.56
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C10H15(80), C10H16(14); ! Exact match found for rate rule [H2O2;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C10H15(80)=OOH(1)+C10H16(14) 8.750e-01 3.590 -4.030
54. O2(6) + C10H15(81) OOH(1) + C10H16(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.17
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = -11.69
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C10H15(81), C10H16(14); ! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] ! Multiplied by reaction path degeneracy 2 O2(6)+C10H15(81)=OOH(1)+C10H16(14) 8.750e-01 3.590 -4.030
55. O2(6) + C10H15(82) OOH(1) + C10H16(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.5+6.6+6.7
Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [H2O2;Cd_pri_rad] for rate rule [H2O2;Cd_Cd\Cs2_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.57
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = -22.88
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C10H15(82), C10H16(14); ! Estimated using template [H2O2;Cd_pri_rad] for rate rule [H2O2;Cd_Cd\Cs2_pri_rad] ! Multiplied by reaction path degeneracy 2 O2(6)+C10H15(82)=OOH(1)+C10H16(14) 2.000e+00 3.520 -7.480
56. O2(6) + C10H15(83) OOH(1) + C10H16(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.5+6.6+6.7
Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2O2;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.57
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = -22.88
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C10H15(83), C10H16(14); ! Exact match found for rate rule [H2O2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 O2(6)+C10H15(83)=OOH(1)+C10H16(14) 2.000e+00 3.520 -7.480
57. OOH(1) + Xylene(15) O2(6) + C8H9(84) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+2.8+3.8+4.4
Arrhenius(A=(7.92e+11,'cm^3/(mol*s)'), n=0, Ea=(58.9107,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K'), comment="""Exact match found for rate rule [C/H3/Cb;O_rad/NonDeO] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = 0.87
S298 (cal/mol*K) = -1.66
G298 (kcal/mol) = 1.36
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); Xylene(15), C8H9(84); ! Exact match found for rate rule [C/H3/Cb;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 6 OOH(1)+Xylene(15)=O2(6)+C8H9(84) 7.920e+11 0.000 14.080
58. O2(6) + C8H9(85) OOH(1) + Xylene(15) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.1+5.0+5.5
Arrhenius(A=(1.38107e-08,'m^3/(mol*s)'), n=4.11839, Ea=(7.20636,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Y_rad] for rate rule [H2O2;Cb_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -25.37
S298 (cal/mol*K) = -3.76
G298 (kcal/mol) = -24.25
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H9(85), Xylene(15); ! Estimated using template [H2O2;Y_rad] for rate rule [H2O2;Cb_rad] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H9(85)=OOH(1)+Xylene(15) 1.381e-02 4.118 1.722
59. OOH(1) + C9H18O(16) O2(6) + C9H17O(86) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.2+4.4+5.0
Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(66.9984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 8.87
S298 (cal/mol*K) = 6.14
G298 (kcal/mol) = 7.04
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C9H18O(16), C9H17O(86); ! Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 2 OOH(1)+C9H18O(16)=O2(6)+C9H17O(86) 5.600e+12 0.000 16.013
60. O2(6) + C9H17O(87) OOH(1) + C9H18O(16) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.5+3.8+4.7
Arrhenius(A=(3.24e-11,'cm^3/(mol*s)'), n=6.525, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/CO/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.36
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -0.99
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C9H17O(87), C9H18O(16); ! Exact match found for rate rule [H2O2;C_rad/H/CO/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C9H17O(87)=OOH(1)+C9H18O(16) 3.240e-11 6.525 2.900
61. O2(6) + C9H17O(88) OOH(1) + C9H18O(16) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -5.99
G298 (kcal/mol) = -11.68
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C9H17O(88), C9H18O(16); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C9H17O(88)=OOH(1)+C9H18O(16) 3.000e+00 3.280 1.050
62. OOH(1) + C8H16O(17) O2(6) + C8H15O(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.9+4.1+4.7
Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(66.9984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO]""")
H298 (kcal/mol) = 8.87
S298 (cal/mol*K) = 4.76
G298 (kcal/mol) = 7.45
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H16O(17), C8H15O(89); ! Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO] OOH(1)+C8H16O(17)=O2(6)+C8H15O(89) 2.800e+12 0.000 16.013
63. OOH(1) + C8H16O(17) O2(6) + C8H15O(90) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+2.7+3.5+3.9
Arrhenius(A=(1.33e+11,'cm^3/(mol*s)'), n=0, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K'), comment="""Estimated using template [C/H/Cs2;O_rad/NonDeO] for rate rule [C/H/Cs2CO;O_rad/NonDeO]""")
H298 (kcal/mol) = -2.11
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -2.12
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H16O(17), C8H15O(90); ! Estimated using template [C/H/Cs2;O_rad/NonDeO] for rate rule [C/H/Cs2CO;O_rad/NonDeO] OOH(1)+C8H16O(17)=O2(6)+C8H15O(90) 1.330e+11 0.000 11.300
64. O2(6) + C8H15O(91) OOH(1) + C8H16O(17) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.01
S298 (cal/mol*K) = -4.20
G298 (kcal/mol) = -10.76
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15O(91), C8H16O(17); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15O(91)=OOH(1)+C8H16O(17) 1.660e-07 5.407 0.040
65. O2(6) + C8H15O(92) OOH(1) + C8H16O(17) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -12.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15O(92), C8H16O(17); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15O(92)=OOH(1)+C8H16O(17) 3.000e+00 3.280 1.050
66. O2(6) + C8H15O(93) OOH(1) + C8H16O(17) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -15.02
S298 (cal/mol*K) = -3.79
G298 (kcal/mol) = -13.89
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15O(93), C8H16O(17); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15O(93)=OOH(1)+C8H16O(17) 3.000e+00 3.280 1.050
67. O2(6) + C8H15O(94) OOH(1) + C8H16O(17) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.7+5.4
Arrhenius(A=(1.05961e-11,'m^3/(mol*s)'), n=5.025, Ea=(6.93498,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;C_rad/H2/CO] + [H2O2;C_pri_rad] for rate rule [H2O2;C_rad/H2/CO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.16
S298 (cal/mol*K) = -0.04
G298 (kcal/mol) = -3.15
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15O(94), C8H16O(17); ! Estimated using average of templates [O/H/NonDeO;C_rad/H2/CO] + [H2O2;C_pri_rad] for rate rule [H2O2;C_rad/H2/CO] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15O(94)=OOH(1)+C8H16O(17) 1.060e-05 5.025 1.657
68. O2(6) + S(95) OOH(1) + S(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.5+5.1+5.5
Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.05, Ea=(4.26768,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/Cs2O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.87
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -6.49
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(95), S(18); ! Estimated using an average for rate rule [H2O2;C_rad/Cs2O] ! Multiplied by reaction path degeneracy 2 O2(6)+S(95)=OOH(1)+S(18) 3.460e+01 3.050 1.020
69. O2(6) + S(96) OOH(1) + S(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.6+5.2+5.7
Arrhenius(A=(57,'cm^3/(mol*s)'), n=3.04, Ea=(5.06264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/CsO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.78
S298 (cal/mol*K) = -1.23
G298 (kcal/mol) = -7.41
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(96), S(18); ! Exact match found for rate rule [H2O2;C_rad/H/CsO] ! Multiplied by reaction path degeneracy 2 O2(6)+S(96)=OOH(1)+S(18) 5.700e+01 3.040 1.210
70. O2(6) + S(97) OOH(1) + S(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.6+5.2+5.7
Arrhenius(A=(57,'cm^3/(mol*s)'), n=3.04, Ea=(5.06264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/CsO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.76
S298 (cal/mol*K) = -1.82
G298 (kcal/mol) = -7.21
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(97), S(18); ! Exact match found for rate rule [H2O2;C_rad/H/CsO] ! Multiplied by reaction path degeneracy 2 O2(6)+S(97)=OOH(1)+S(18) 5.700e+01 3.040 1.210
71. O2(6) + S(98) OOH(1) + S(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.9+4.6+5.1
Arrhenius(A=(0.42,'cm^3/(mol*s)'), n=3.53, Ea=(6.52704,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs\Cs2\O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -15.12
S298 (cal/mol*K) = -5.56
G298 (kcal/mol) = -13.46
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(98), S(18); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs\Cs2\O] ! Multiplied by reaction path degeneracy 2 O2(6)+S(98)=OOH(1)+S(18) 4.200e-01 3.530 1.560
72. O2(6) + S(99) OOH(1) + S(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.9+4.6+5.1
Arrhenius(A=(0.42,'cm^3/(mol*s)'), n=3.53, Ea=(6.52704,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs\Cs2\O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -15.12
S298 (cal/mol*K) = -5.56
G298 (kcal/mol) = -13.46
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(99), S(18); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs\Cs2\O] ! Multiplied by reaction path degeneracy 2 O2(6)+S(99)=OOH(1)+S(18) 4.200e-01 3.530 1.560
73. O2(6) + S(100) OOH(1) + S(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.7+4.0+4.8
Arrhenius(A=(1.13409e-07,'m^3/(mol*s)'), n=3.855, Ea=(36.6518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;O_sec_rad] for rate rule [H2O2;O_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -18.22
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = -17.68
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(100), S(18); ! Estimated using template [H2O2;O_sec_rad] for rate rule [H2O2;O_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+S(100)=OOH(1)+S(18) 1.134e-01 3.855 8.760
74. O2(6) + S(101) OOH(1) + C8H18O(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.5+5.1+5.5
Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.05, Ea=(4.26768,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/Cs2O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.87
S298 (cal/mol*K) = -3.23
G298 (kcal/mol) = -6.90
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(101), C8H18O(19); ! Estimated using an average for rate rule [H2O2;C_rad/Cs2O] ! Multiplied by reaction path degeneracy 2 O2(6)+S(101)=OOH(1)+C8H18O(19) 3.460e+01 3.050 1.020
75. O2(6) + S(102) OOH(1) + C8H18O(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.5+5.1+5.5
Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.05, Ea=(4.26768,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/Cs2O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.87
S298 (cal/mol*K) = -3.23
G298 (kcal/mol) = -6.90
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(102), C8H18O(19); ! Estimated using an average for rate rule [H2O2;C_rad/Cs2O] ! Multiplied by reaction path degeneracy 2 O2(6)+S(102)=OOH(1)+C8H18O(19) 3.460e+01 3.050 1.020
76. O2(6) + S(103) OOH(1) + C8H18O(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.01
S298 (cal/mol*K) = -4.20
G298 (kcal/mol) = -10.76
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(103), C8H18O(19); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+S(103)=OOH(1)+C8H18O(19) 1.660e-07 5.407 0.040
77. O2(6) + S(104) OOH(1) + C8H18O(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -15.12
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -14.11
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(104), C8H18O(19); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+S(104)=OOH(1)+C8H18O(19) 3.000e+00 3.280 1.050
78. O2(6) + S(105) OOH(1) + C8H18O(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.8+4.3+4.7
Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=2.94, Ea=(1.92464,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs\H2\Cs|Cs|O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = -12.18
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(105), C8H18O(19); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs\H2\Cs|Cs|O] ! Multiplied by reaction path degeneracy 2 O2(6)+S(105)=OOH(1)+C8H18O(19) 1.150e+01 2.940 0.460
79. OOH(1) + C10H16(20) O2(6) + S(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.9+4.1+4.7
Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(66.9984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO]""")
H298 (kcal/mol) = 8.87
S298 (cal/mol*K) = 6.14
G298 (kcal/mol) = 7.04
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C10H16(20), S(106); ! Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO] OOH(1)+C10H16(20)=O2(6)+S(106) 2.800e+12 0.000 16.013
80. OOH(1) + C10H16(20) O2(6) + S(107) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+2.7+3.5+3.9
Arrhenius(A=(1.33e+11,'cm^3/(mol*s)'), n=0, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K'), comment="""Estimated using template [C/H/Cs2;O_rad/NonDeO] for rate rule [C/H/Cs2Cd;O_rad/NonDeO]""")
H298 (kcal/mol) = -4.23
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -3.40
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C10H16(20), S(107); ! Estimated using template [C/H/Cs2;O_rad/NonDeO] for rate rule [C/H/Cs2Cd;O_rad/NonDeO] OOH(1)+C10H16(20)=O2(6)+S(107) 1.330e+11 0.000 11.300
81. O2(6) + S(108) OOH(1) + C10H16(20) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -9.27
S298 (cal/mol*K) = -5.41
G298 (kcal/mol) = -7.65
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(108), C10H16(20); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+S(108)=OOH(1)+C10H16(20) 1.660e-07 5.407 0.040
82. OOH(1) + C10H16(20) O2(6) + S(109) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.5+5.3
Arrhenius(A=(2.74382e-09,'m^3/(mol*s)'), n=4.4515, Ea=(31.7482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -2.70
S298 (cal/mol*K) = -3.61
G298 (kcal/mol) = -1.63
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C10H16(20), S(109); ! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 2 OOH(1)+C10H16(20)=O2(6)+S(109) 2.744e-03 4.451 7.588
83. O2(6) + S(110) OOH(1) + C10H16(20) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.74
G298 (kcal/mol) = -12.06
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(110), C10H16(20); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+S(110)=OOH(1)+C10H16(20) 3.000e+00 3.280 1.050
84. OOH(1) + C10H16(20) O2(6) + S(111) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.1+4.6+5.5
Arrhenius(A=(0.00173499,'cm^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd;O_rad/NonDeO] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = 0.57
S298 (cal/mol*K) = -0.85
G298 (kcal/mol) = 0.82
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C10H16(20), S(111); ! Exact match found for rate rule [C/H3/Cd;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 3 OOH(1)+C10H16(20)=O2(6)+S(111) 1.735e-03 4.650 9.780
85. O2(6) + S(112) OOH(1) + C10H16(20) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2O2;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -20.56
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(112), C10H16(20); ! Exact match found for rate rule [H2O2;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+S(112)=OOH(1)+C10H16(20) 8.750e-01 3.590 -4.030
86. O2(6) + S(113) OOH(1) + S(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.1+4.8+5.2
Arrhenius(A=(2.91,'cm^3/(mol*s)'), n=3.31, Ea=(5.89944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/Cs3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -8.87
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -7.45
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(113), S(21); ! Estimated using an average for rate rule [H2O2;C_rad/Cs3] ! Multiplied by reaction path degeneracy 2 O2(6)+S(113)=OOH(1)+S(21) 2.910e+00 3.310 1.410
87. O2(6) + S(114) OOH(1) + S(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.01
S298 (cal/mol*K) = -4.20
G298 (kcal/mol) = -10.76
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(114), S(21); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+S(114)=OOH(1)+S(21) 1.660e-07 5.407 0.040
88. O2(6) + S(115) OOH(1) + S(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.3+5.0+5.5
Arrhenius(A=(2.97,'cm^3/(mol*s)'), n=3.39, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/H/Cs\H2\Cs/O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -11.07
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = -10.51
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(115), S(21); ! Estimated using an average for rate rule [H2O2;C_rad/H/Cs\H2\Cs/O] ! Multiplied by reaction path degeneracy 2 O2(6)+S(115)=OOH(1)+S(21) 2.970e+00 3.390 1.400
89. O2(6) + S(116) OOH(1) + S(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -12.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(116), S(21); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+S(116)=OOH(1)+S(21) 3.000e+00 3.280 1.050
90. O2(6) + S(117) OOH(1) + S(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.7+5.4
Arrhenius(A=(1.05961e-11,'m^3/(mol*s)'), n=5.025, Ea=(6.93498,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;C_rad/H2/CO] + [H2O2;C_pri_rad] for rate rule [H2O2;C_rad/H2/CO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -15.14
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = -14.20
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(117), S(21); ! Estimated using average of templates [O/H/NonDeO;C_rad/H2/CO] + [H2O2;C_pri_rad] for rate rule [H2O2;C_rad/H2/CO] ! Multiplied by reaction path degeneracy 2 O2(6)+S(117)=OOH(1)+S(21) 1.060e-05 5.025 1.657
91. O2(6) + S(118) OOH(1) + S(22) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.3+4.9+5.4
Arrhenius(A=(1.00342e-05,'m^3/(mol*s)'), n=3.18, Ea=(5.08356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;C_ter_rad] for rate rule [H2O2;C_rad/COCs2] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -0.66
S298 (cal/mol*K) = 0.67
G298 (kcal/mol) = -0.85
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(118), S(22); ! Estimated using template [H2O2;C_ter_rad] for rate rule [H2O2;C_rad/COCs2] ! Multiplied by reaction path degeneracy 2 O2(6)+S(118)=OOH(1)+S(22) 1.003e+01 3.180 1.215
92. O2(6) + S(119) OOH(1) + S(22) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.6+5.2+5.7
Arrhenius(A=(57,'cm^3/(mol*s)'), n=3.04, Ea=(5.06264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/CsO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -11.07
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = -10.51
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(119), S(22); ! Exact match found for rate rule [H2O2;C_rad/H/CsO] ! Multiplied by reaction path degeneracy 2 O2(6)+S(119)=OOH(1)+S(22) 5.700e+01 3.040 1.210
93. O2(6) + S(120) OOH(1) + S(22) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.0+4.8+5.3
Arrhenius(A=(0.611,'cm^3/(mol*s)'), n=3.53, Ea=(6.35968,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs\H\Cs\Cs|O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -15.02
S298 (cal/mol*K) = -3.79
G298 (kcal/mol) = -13.89
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(120), S(22); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs\H\Cs\Cs|O] ! Multiplied by reaction path degeneracy 2 O2(6)+S(120)=OOH(1)+S(22) 6.110e-01 3.530 1.520
94. O2(6) + S(121) OOH(1) + S(22) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -15.14
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = -14.20
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(121), S(22); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+S(121)=OOH(1)+S(22) 3.000e+00 3.280 1.050
95. OOH(1) + C6H8O(23) O2(6) + C6H7O(122) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.5+5.3
Arrhenius(A=(2.74382e-09,'m^3/(mol*s)'), n=4.4515, Ea=(31.7482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.09
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = -1.91
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C6H8O(23), C6H7O(122); ! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 2 OOH(1)+C6H8O(23)=O2(6)+C6H7O(122) 2.744e-03 4.451 7.588
96. O2(6) + C6H7O(123) OOH(1) + C6H8O(23) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.5+3.8+4.7
Arrhenius(A=(3.24e-11,'cm^3/(mol*s)'), n=6.525, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/CO/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 1.88
S298 (cal/mol*K) = 3.86
G298 (kcal/mol) = 0.73
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C6H7O(123), C6H8O(23); ! Exact match found for rate rule [H2O2;C_rad/H/CO/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C6H7O(123)=OOH(1)+C6H8O(23) 3.240e-11 6.525 2.900
97. OOH(1) + C6H8O(23) O2(6) + C6H7O(124) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.1+4.6+5.5
Arrhenius(A=(0.00173499,'cm^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd;O_rad/NonDeO] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = 1.76
S298 (cal/mol*K) = -2.24
G298 (kcal/mol) = 2.42
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C6H8O(23), C6H7O(124); ! Exact match found for rate rule [C/H3/Cd;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 3 OOH(1)+C6H8O(23)=O2(6)+C6H7O(124) 1.735e-03 4.650 9.780
98. O2(6) + C6H7O(125) OOH(1) + C6H8O(23) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2O2;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.07
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -25.26
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C6H7O(125), C6H8O(23); ! Exact match found for rate rule [H2O2;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C6H7O(125)=OOH(1)+C6H8O(23) 8.750e-01 3.590 -4.030
99. O2(6) + S(126) OOH(1) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.5+5.1+5.5
Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.05, Ea=(4.26768,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/Cs2O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.87
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -6.49
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(126), S(24); ! Estimated using an average for rate rule [H2O2;C_rad/Cs2O] ! Multiplied by reaction path degeneracy 2 O2(6)+S(126)=OOH(1)+S(24) 3.460e+01 3.050 1.020
100. O2(6) + S(127) OOH(1) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.5+5.1+5.5
Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.05, Ea=(4.26768,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/Cs2O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.87
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -6.49
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(127), S(24); ! Estimated using an average for rate rule [H2O2;C_rad/Cs2O] ! Multiplied by reaction path degeneracy 2 O2(6)+S(127)=OOH(1)+S(24) 3.460e+01 3.050 1.020
101. O2(6) + S(128) OOH(1) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.01
S298 (cal/mol*K) = -4.20
G298 (kcal/mol) = -10.76
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(128), S(24); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+S(128)=OOH(1)+S(24) 1.660e-07 5.407 0.040
102. O2(6) + S(129) OOH(1) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.01
S298 (cal/mol*K) = -4.20
G298 (kcal/mol) = -10.76
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(129), S(24); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+S(129)=OOH(1)+S(24) 1.660e-07 5.407 0.040
103. O2(6) + S(130) OOH(1) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.01
S298 (cal/mol*K) = -4.20
G298 (kcal/mol) = -10.76
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(130), S(24); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+S(130)=OOH(1)+S(24) 1.660e-07 5.407 0.040
104. O2(6) + S(131) OOH(1) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -9.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(131), S(24); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+S(131)=OOH(1)+S(24) 1.660e-07 5.407 0.040
105. O2(6) + S(132) OOH(1) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -9.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(132), S(24); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+S(132)=OOH(1)+S(24) 1.660e-07 5.407 0.040
106. O2(6) + S(133) OOH(1) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -6.03
G298 (kcal/mol) = -9.02
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(133), S(24); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+S(133)=OOH(1)+S(24) 1.660e-07 5.407 0.040
107. O2(6) + S(134) OOH(1) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.0+4.8+5.3
Arrhenius(A=(0.611,'cm^3/(mol*s)'), n=3.53, Ea=(6.35968,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""H2O2;C_rad/H2/Cs\H\Cs|Cs\O from training reaction 308 Exact match found for rate rule [H2O2;C_rad/H2/Cs\H\Cs|Cs\O] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -15.12
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -14.11
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(134), S(24); ! H2O2;C_rad/H2/Cs\H\Cs|Cs\O from training reaction 308 ! Exact match found for rate rule [H2O2;C_rad/H2/Cs\H\Cs|Cs\O] ! Multiplied by reaction path degeneracy 2 O2(6)+S(134)=OOH(1)+S(24) 6.110e-01 3.530 1.520
108. O2(6) + S(135) OOH(1) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = -12.18
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); S(135), S(24); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+S(135)=OOH(1)+S(24) 3.000e+00 3.280 1.050
109. O2(6) + C8H15(136) OOH(1) + C8H16(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -9.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(136), C8H16(25); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(136)=OOH(1)+C8H16(25) 1.660e-07 5.407 0.040
110. O2(6) + C8H15(137) OOH(1) + C8H16(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -6.03
G298 (kcal/mol) = -9.02
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(137), C8H16(25); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(137)=OOH(1)+C8H16(25) 1.660e-07 5.407 0.040
111. OOH(1) + C8H16(25) O2(6) + C8H15(138) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.5+5.3
Arrhenius(A=(2.74382e-09,'m^3/(mol*s)'), n=4.4515, Ea=(31.7482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -2.53
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -1.16
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H16(25), C8H15(138); ! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 2 OOH(1)+C8H16(25)=O2(6)+C8H15(138) 2.744e-03 4.451 7.588
112. O2(6) + C8H15(139) OOH(1) + C8H16(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = -12.18
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(139), C8H16(25); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(139)=OOH(1)+C8H16(25) 3.000e+00 3.280 1.050
113. OOH(1) + C8H16(25) O2(6) + C8H15(140) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.9+5.8
Arrhenius(A=(0.00346998,'cm^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd;O_rad/NonDeO] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = 0.57
S298 (cal/mol*K) = -0.85
G298 (kcal/mol) = 0.82
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H16(25), C8H15(140); ! Exact match found for rate rule [C/H3/Cd;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 6 OOH(1)+C8H16(25)=O2(6)+C8H15(140) 3.470e-03 4.650 9.780
114. O2(6) + C8H15(141) OOH(1) + C8H16(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2O2;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -20.56
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(141), C8H16(25); ! Exact match found for rate rule [H2O2;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(141)=OOH(1)+C8H16(25) 8.750e-01 3.590 -4.030
115. OOH(1) + C8H16(26) O2(6) + C8H15(138) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+2.7+3.5+3.9
Arrhenius(A=(1.33e+11,'cm^3/(mol*s)'), n=0, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K'), comment="""Estimated using template [C/H/Cs2;O_rad/NonDeO] for rate rule [C/H/Cs2Cd;O_rad/NonDeO]""")
H298 (kcal/mol) = -4.23
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -2.99
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H16(26), C8H15(138); ! Estimated using template [C/H/Cs2;O_rad/NonDeO] for rate rule [C/H/Cs2Cd;O_rad/NonDeO] OOH(1)+C8H16(26)=O2(6)+C8H15(138) 1.330e+11 0.000 11.300
116. O2(6) + C8H15(142) OOH(1) + C8H16(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -6.03
G298 (kcal/mol) = -9.02
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(142), C8H16(26); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(142)=OOH(1)+C8H16(26) 1.660e-07 5.407 0.040
117. OOH(1) + C8H16(26) O2(6) + C8H15(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.5+5.3
Arrhenius(A=(2.74382e-09,'m^3/(mol*s)'), n=4.4515, Ea=(31.7482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -2.28
S298 (cal/mol*K) = -2.91
G298 (kcal/mol) = -1.42
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H16(26), C8H15(143); ! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 2 OOH(1)+C8H16(26)=O2(6)+C8H15(143) 2.744e-03 4.451 7.588
118. O2(6) + C8H15(144) OOH(1) + C8H16(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -12.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(144), C8H16(26); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(144)=OOH(1)+C8H16(26) 3.000e+00 3.280 1.050
119. O2(6) + C8H15(145) OOH(1) + C8H16(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = -12.18
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(145), C8H16(26); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(145)=OOH(1)+C8H16(26) 3.000e+00 3.280 1.050
120. O2(6) + C8H15(146) OOH(1) + C8H16(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2O2;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -20.56
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(146), C8H16(26); ! Exact match found for rate rule [H2O2;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(146)=OOH(1)+C8H16(26) 8.750e-01 3.590 -4.030
121. O2(6) + C8H15(147) OOH(1) + C8H16(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2O2;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -20.56
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(147), C8H16(26); ! Exact match found for rate rule [H2O2;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(147)=OOH(1)+C8H16(26) 8.750e-01 3.590 -4.030
122. OOH(1) + C8H16(27) O2(6) + C8H15(148) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.9+4.1+4.7
Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(66.9984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO]""")
H298 (kcal/mol) = 8.87
S298 (cal/mol*K) = 4.76
G298 (kcal/mol) = 7.45
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H16(27), C8H15(148); ! Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO] OOH(1)+C8H16(27)=O2(6)+C8H15(148) 2.800e+12 0.000 16.013
123. OOH(1) + C8H16(27) O2(6) + C8H15(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.5+5.3
Arrhenius(A=(2.74382e-09,'m^3/(mol*s)'), n=4.4515, Ea=(31.7482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -2.03
S298 (cal/mol*K) = -2.91
G298 (kcal/mol) = -1.17
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H16(27), C8H15(143); ! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 2 OOH(1)+C8H16(27)=O2(6)+C8H15(143) 2.744e-03 4.451 7.588
124. OOH(1) + C8H16(27) O2(6) + C8H15(149) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.5+5.3
Arrhenius(A=(2.74382e-09,'m^3/(mol*s)'), n=4.4515, Ea=(31.7482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -2.03
S298 (cal/mol*K) = -2.91
G298 (kcal/mol) = -1.17
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H16(27), C8H15(149); ! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 2 OOH(1)+C8H16(27)=O2(6)+C8H15(149) 2.744e-03 4.451 7.588
125. O2(6) + C8H15(150) OOH(1) + C8H16(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -12.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(150), C8H16(27); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(150)=OOH(1)+C8H16(27) 3.000e+00 3.280 1.050
126. O2(6) + C8H15(151) OOH(1) + C8H16(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = -12.18
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(151), C8H16(27); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(151)=OOH(1)+C8H16(27) 3.000e+00 3.280 1.050
127. O2(6) + C8H15(152) OOH(1) + C8H16(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2O2;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -20.56
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(152), C8H16(27); ! Exact match found for rate rule [H2O2;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(152)=OOH(1)+C8H16(27) 8.750e-01 3.590 -4.030
128. O2(6) + C8H15(153) OOH(1) + C8H16(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2O2;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -20.56
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(153), C8H16(27); ! Exact match found for rate rule [H2O2;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(153)=OOH(1)+C8H16(27) 8.750e-01 3.590 -4.030
129. OOH(1) + C8H16(28) O2(6) + C8H15(154) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.9+4.1+4.7
Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(66.9984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO]""")
H298 (kcal/mol) = 8.87
S298 (cal/mol*K) = 4.76
G298 (kcal/mol) = 7.45
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H16(28), C8H15(154); ! Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO] OOH(1)+C8H16(28)=O2(6)+C8H15(154) 2.800e+12 0.000 16.013
130. O2(6) + C8H15(155) OOH(1) + C8H16(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -9.23
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(155), C8H16(28); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(155)=OOH(1)+C8H16(28) 1.660e-07 5.407 0.040
131. OOH(1) + C8H16(28) O2(6) + C8H15(149) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.5+5.3
Arrhenius(A=(2.74382e-09,'m^3/(mol*s)'), n=4.4515, Ea=(31.7482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -2.66
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -1.91
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H16(28), C8H15(149); ! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 2 OOH(1)+C8H16(28)=O2(6)+C8H15(149) 2.744e-03 4.451 7.588
132. O2(6) + C8H15(156) OOH(1) + C8H16(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -12.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(156), C8H16(28); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(156)=OOH(1)+C8H16(28) 3.000e+00 3.280 1.050
133. O2(6) + C8H15(157) OOH(1) + C8H16(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+3.1+4.5+5.4
Arrhenius(A=(0.0351,'cm^3/(mol*s)','*|/',3), n=4.22, Ea=(41.2542,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -0.57
S298 (cal/mol*K) = 0.85
G298 (kcal/mol) = -0.82
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(157), C8H16(28); ! Exact match found for rate rule [H2O2;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(157)=OOH(1)+C8H16(28) 3.510e-02 4.220 9.860
134. O2(6) + C8H15(158) OOH(1) + C8H16(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2O2;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -20.56
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(158), C8H16(28); ! Exact match found for rate rule [H2O2;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(158)=OOH(1)+C8H16(28) 8.750e-01 3.590 -4.030
135. O2(6) + C8H15(159) OOH(1) + C8H16(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2O2;Cd_Cd\H\Cs_rad/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -20.56
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(159), C8H16(28); ! Exact match found for rate rule [H2O2;Cd_Cd\H\Cs_rad/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(159)=OOH(1)+C8H16(28) 8.750e-01 3.590 -4.030
136. OOH(1) + C8H16(29) O2(6) + C8H15(160) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.9+4.1+4.7
Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(66.9984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO]""")
H298 (kcal/mol) = 8.87
S298 (cal/mol*K) = 4.76
G298 (kcal/mol) = 7.45
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H16(29), C8H15(160); ! Exact match found for rate rule [C/H/Cs3;O_rad/NonDeO] OOH(1)+C8H16(29)=O2(6)+C8H15(160) 2.800e+12 0.000 16.013
137. O2(6) + C8H15(161) OOH(1) + C8H16(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -9.23
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(161), C8H16(29); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(161)=OOH(1)+C8H16(29) 1.660e-07 5.407 0.040
138. O2(6) + C8H15(162) OOH(1) + C8H16(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.4+5.1
Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -9.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(162), C8H16(29); ! Exact match found for rate rule [H2O2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(162)=OOH(1)+C8H16(29) 1.660e-07 5.407 0.040
139. OOH(1) + C8H16(29) O2(6) + C8H15(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.5+5.3
Arrhenius(A=(2.74382e-09,'m^3/(mol*s)'), n=4.4515, Ea=(31.7482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -2.37
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = -1.87
! Template reaction: H_Abstraction ! Flux pairs: OOH(1), O2(6); C8H16(29), C8H15(157); ! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 2 OOH(1)+C8H16(29)=O2(6)+C8H15(157) 2.744e-03 4.451 7.588
140. O2(6) + C8H15(163) OOH(1) + C8H16(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.7+5.2
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2O2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -12.09
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(163), C8H16(29); ! Exact match found for rate rule [H2O2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(163)=OOH(1)+C8H16(29) 3.000e+00 3.280 1.050
141. O2(6) + C8H15(164) OOH(1) + C8H16(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [H2O2;Cd_rad/NonDeC] for rate rule [H2O2;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -20.56
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(164), C8H16(29); ! Estimated using template [H2O2;Cd_rad/NonDeC] for rate rule [H2O2;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(164)=OOH(1)+C8H16(29) 8.750e-01 3.590 -4.030
142. O2(6) + C8H15(165) OOH(1) + C8H16(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.5+6.6+6.7
Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.57
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = -22.88
! Template reaction: H_Abstraction ! Flux pairs: O2(6), OOH(1); C8H15(165), C8H16(29); ! Exact match found for rate rule [H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 O2(6)+C8H15(165)=OOH(1)+C8H16(29) 2.000e+00 3.520 -7.480
143. O(4) + O(31) OH(2) + OH(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+3.4+4.9+5.7
Arrhenius(A=(5.26e+09,'cm^3/(mol*s)'), n=1.2, Ea=(74.6007,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1000,'K'), comment="""Exact match found for rate rule [O_pri;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 16.04
S298 (cal/mol*K) = 4.24
G298 (kcal/mol) = 14.78
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); O(31), OH(2); ! Exact match found for rate rule [O_pri;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+O(31)=OH(2)+OH(2) 5.260e+09 1.200 17.830
144. OH(2) + H(3) O(4) + H2(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.4+6.3+6.8
Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(33.221,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xrad_H;H_rad] for rate rule [OH_rad_H;H_rad]""")
H298 (kcal/mol) = -1.44
S298 (cal/mol*K) = -1.62
G298 (kcal/mol) = -0.96
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(4); H(3), H2(32); ! Estimated using template [Xrad_H;H_rad] for rate rule [OH_rad_H;H_rad] OH(2)+H(3)=O(4)+H2(32) 4.800e+08 1.500 7.940
145. OH(2) + CH3(5) O(4) + C(33) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.9+6.4+6.7
Arrhenius(A=(9165.15,'m^3/(mol*s)'), n=0.97, Ea=(19.2673,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Xrad_H;C_methyl] for rate rule [OH_rad_H;C_methyl]""")
H298 (kcal/mol) = -2.32
S298 (cal/mol*K) = -7.40
G298 (kcal/mol) = -0.11
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(4); CH3(5), C(33); ! Estimated using template [Xrad_H;C_methyl] for rate rule [OH_rad_H;C_methyl] OH(2)+CH3(5)=O(4)+C(33) 9.165e+09 0.970 4.605
146. OH(2) + CH3(5) O(31) + CH2(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.0+6.5+6.9
Arrhenius(A=(349.554,'m^3/(mol*s)'), n=1.435, Ea=(15.8887,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Xrad_H;O_pri_rad] + [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;O_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -8.30
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -8.72
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); CH3(5), CH2(34); ! Estimated using average of templates [Xrad_H;O_pri_rad] + [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;O_pri_rad] ! Multiplied by reaction path degeneracy 3 OH(2)+CH3(5)=O(31)+CH2(34) 3.496e+08 1.435 3.797
147. OH(2) + O2(6) OOH(1) + O(31) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.7+4.0+4.8
Arrhenius(A=(1.13409e-07,'m^3/(mol*s)'), n=3.855, Ea=(36.6518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;O_rad] for rate rule [H2O2;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -31.17
S298 (cal/mol*K) = 0.30
G298 (kcal/mol) = -31.26
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); O2(6), OOH(1); ! Estimated using template [H2O2;O_rad] for rate rule [H2O2;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+O2(6)=OOH(1)+O(31) 1.134e-01 3.855 8.760
148. C8H18(7) + OH(2) O(31) + C8H17(35) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.7+6.8
Arrhenius(A=(2.57e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1150,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_pri_rad]""")
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 5.06
G298 (kcal/mol) = -23.81
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18(7), C8H17(35); ! Exact match found for rate rule [C/H/Cs3;O_pri_rad] C8H18(7)+OH(2)=O(31)+C8H17(35) 2.570e+06 1.900 -1.450
149. C8H18(7) + OH(2) O(31) + C8H17(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -22.03
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18(7), C8H17(36); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 C8H18(7)+OH(2)=O(31)+C8H17(36) 7.900e+06 1.900 0.160
150. C8H18(7) + OH(2) O(31) + C8H17(37) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.9+7.1
Arrhenius(A=(4.293e+09,'cm^3/(mol*s)'), n=1.152, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_pri_rad] Multiplied by reaction path degeneracy 9""")
H298 (kcal/mol) = -17.70
S298 (cal/mol*K) = 7.22
G298 (kcal/mol) = -19.85
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18(7), C8H17(37); ! Exact match found for rate rule [C/H3/Cs;O_pri_rad] ! Multiplied by reaction path degeneracy 9 C8H18(7)+OH(2)=O(31)+C8H17(37) 4.293e+09 1.152 2.680
151. O(31) + C8H17(38) C8H18(7) + OH(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = 19.17
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C8H17(38), C8H18(7); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C8H17(38)=C8H18(7)+OH(2) 3.400e+06 1.440 20.270
152. C8H18(8) + OH(2) O(31) + C8H17(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.7+6.8
Arrhenius(A=(2.57e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1150,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_pri_rad]""")
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 6.44
G298 (kcal/mol) = -24.22
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18(8), C8H17(39); ! Exact match found for rate rule [C/H/Cs3;O_pri_rad] C8H18(8)+OH(2)=O(31)+C8H17(39) 2.570e+06 1.900 -1.450
153. C8H18(8) + OH(2) O(31) + C8H17(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.7+6.8
Arrhenius(A=(2.57e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1150,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_pri_rad]""")
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 5.06
G298 (kcal/mol) = -23.81
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18(8), C8H17(40); ! Exact match found for rate rule [C/H/Cs3;O_pri_rad] C8H18(8)+OH(2)=O(31)+C8H17(40) 2.570e+06 1.900 -1.450
154. C8H18(8) + OH(2) O(31) + C8H17(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -22.03
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18(8), C8H17(41); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 C8H18(8)+OH(2)=O(31)+C8H17(41) 7.900e+06 1.900 0.160
155. C8H18(8) + OH(2) O(31) + C8H17(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -22.03
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18(8), C8H17(42); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 C8H18(8)+OH(2)=O(31)+C8H17(42) 7.900e+06 1.900 0.160
156. O(31) + C8H17(43) C8H18(8) + OH(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = 19.17
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C8H17(43), C8H18(8); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C8H17(43)=C8H18(8)+OH(2) 3.400e+06 1.440 20.270
157. O(31) + C8H17(44) C8H18(8) + OH(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = 19.17
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C8H17(44), C8H18(8); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C8H17(44)=C8H18(8)+OH(2) 3.400e+06 1.440 20.270
158. O(31) + C8H17(45) C8H18(8) + OH(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = 19.08
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C8H17(45), C8H18(8); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C8H17(45)=C8H18(8)+OH(2) 3.400e+06 1.440 20.270
159. OH(2) + C8H18(9) O(31) + C8H17(46) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.7+6.8
Arrhenius(A=(2.57e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1150,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_pri_rad]""")
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 6.44
G298 (kcal/mol) = -24.22
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18(9), C8H17(46); ! Exact match found for rate rule [C/H/Cs3;O_pri_rad] OH(2)+C8H18(9)=O(31)+C8H17(46) 2.570e+06 1.900 -1.450
160. OH(2) + C8H18(9) O(31) + C8H17(47) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -22.03
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18(9), C8H17(47); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H18(9)=O(31)+C8H17(47) 7.900e+06 1.900 0.160
161. OH(2) + C8H18(9) O(31) + C8H17(48) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 6.10
G298 (kcal/mol) = -22.17
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18(9), C8H17(48); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H18(9)=O(31)+C8H17(48) 7.900e+06 1.900 0.160
162. OH(2) + C8H18(9) O(31) + C8H17(49) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -22.03
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18(9), C8H17(49); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H18(9)=O(31)+C8H17(49) 7.900e+06 1.900 0.160
163. OH(2) + C8H18(9) O(31) + C8H17(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 6.33
G298 (kcal/mol) = -22.24
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18(9), C8H17(50); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H18(9)=O(31)+C8H17(50) 7.900e+06 1.900 0.160
164. O(31) + C8H17(51) OH(2) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = 19.17
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C8H17(51), C8H18(9); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C8H17(51)=OH(2)+C8H18(9) 3.400e+06 1.440 20.270
165. O(31) + C8H17(52) OH(2) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = 19.08
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C8H17(52), C8H18(9); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C8H17(52)=OH(2)+C8H18(9) 3.400e+06 1.440 20.270
166. O(31) + C8H17(53) OH(2) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = 19.08
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C8H17(53), C8H18(9); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C8H17(53)=OH(2)+C8H18(9) 3.400e+06 1.440 20.270
167. C5H12O(10) + OH(2) O(31) + C5H11O(54) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.0+6.5+6.9
Arrhenius(A=(28.7,'cm^3/(mol*s)'), n=3.42, Ea=(-5.25092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\O;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.16
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = -20.50
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C5H12O(10), C5H11O(54); ! Exact match found for rate rule [C/H2/Cs/Cs\O;O_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H12O(10)+OH(2)=O(31)+C5H11O(54) 2.870e+01 3.420 -1.255
168. C5H12O(10) + OH(2) O(31) + C5H11O(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.3+6.7+7.0
Arrhenius(A=(2.862e+09,'cm^3/(mol*s)'), n=1.152, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -15.77
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = -16.73
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C5H12O(10), C5H11O(55); ! Exact match found for rate rule [C/H3/Cs;O_pri_rad] ! Multiplied by reaction path degeneracy 6 C5H12O(10)+OH(2)=O(31)+C5H11O(55) 2.862e+09 1.152 2.680
169. C5H12O(10) + OH(2) O(31) + C5H11O(56) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-05,'cm^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;O_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -17.70
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = -19.08
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C5H12O(10), C5H11O(56); ! Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;O_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H12O(10)+OH(2)=O(31)+C5H11O(56) 9.330e-05 4.870 3.500
170. C5H12O(10) + OH(2) O(31) + C5H11O(57) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.7+6.2+6.6
Arrhenius(A=(17.3,'cm^3/(mol*s)'), n=3.4, Ea=(-4.76976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [O/H/NonDeC;O_pri_rad]""")
H298 (kcal/mol) = -12.18
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -12.21
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C5H12O(10), C5H11O(57); ! Exact match found for rate rule [O/H/NonDeC;O_pri_rad] C5H12O(10)+OH(2)=O(31)+C5H11O(57) 1.730e+01 3.400 -1.140
171. C6H14O(11) + OH(2) O(31) + C6H13O(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.7+6.8
Arrhenius(A=(2.57e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1150,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_pri_rad]""")
H298 (kcal/mol) = -30.51
S298 (cal/mol*K) = 1.01
G298 (kcal/mol) = -30.81
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C6H14O(11), C6H13O(58); ! Exact match found for rate rule [C/H/Cs3;O_pri_rad] C6H14O(11)+OH(2)=O(31)+C6H13O(58) 2.570e+06 1.900 -1.450
172. C6H14O(11) + OH(2) O(31) + C6H13O(59) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.3+6.7+7.0
Arrhenius(A=(26,'cm^3/(mol*s)'), n=3.44, Ea=(-10.2173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\Cs|O;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -22.03
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C6H14O(11), C6H13O(59); ! Exact match found for rate rule [C/H2/Cs/Cs\Cs|O;O_pri_rad] ! Multiplied by reaction path degeneracy 2 C6H14O(11)+OH(2)=O(31)+C6H13O(59) 2.600e+01 3.440 -2.442
173. C6H14O(11) + OH(2) O(31) + C6H13O(60) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 6.33
G298 (kcal/mol) = -22.24
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C6H14O(11), C6H13O(60); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 C6H14O(11)+OH(2)=O(31)+C6H13O(60) 7.900e+06 1.900 0.160
174. C6H14O(11) + OH(2) O(31) + C6H13O(61) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.1+7.4
Arrhenius(A=(43100,'cm^3/(mol*s)'), n=2.6, Ea=(-7.27179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CsO;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.41
S298 (cal/mol*K) = 2.12
G298 (kcal/mol) = -24.04
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C6H14O(11), C6H13O(61); ! Exact match found for rate rule [C/H2/CsO;O_pri_rad] ! Multiplied by reaction path degeneracy 2 C6H14O(11)+OH(2)=O(31)+C6H13O(61) 4.310e+04 2.600 -1.738
175. C6H14O(11) + OH(2) O(31) + C6H13O(62) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.9+5.7+6.2
Arrhenius(A=(0.000365393,'m^3/(mol*s)'), n=3.011, Ea=(12.9286,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;O_pri_rad] + [C/H3/Cs\H\Cs\Cs|O;Y_rad] for rate rule [C/H3/Cs\H\Cs\Cs|O;O_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -17.70
S298 (cal/mol*K) = 4.92
G298 (kcal/mol) = -19.17
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C6H14O(11), C6H13O(62); ! Estimated using average of templates [C/H3/Cs;O_pri_rad] + [C/H3/Cs\H\Cs\Cs|O;Y_rad] for rate rule [C/H3/Cs\H\Cs\Cs|O;O_pri_rad] ! Multiplied by reaction path degeneracy 3 C6H14O(11)+OH(2)=O(31)+C6H13O(62) 3.654e+02 3.011 3.090
176. O(31) + C6H13O(63) C6H14O(11) + OH(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = 19.08
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C6H13O(63), C6H14O(11); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C6H13O(63)=C6H14O(11)+OH(2) 3.400e+06 1.440 20.270
177. C6H14O(11) + OH(2) O(31) + C6H13O(64) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.7+6.2+6.6
Arrhenius(A=(17.3,'cm^3/(mol*s)'), n=3.4, Ea=(-4.76976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [O/H/NonDeC;O_pri_rad]""")
H298 (kcal/mol) = -12.95
S298 (cal/mol*K) = 2.11
G298 (kcal/mol) = -13.58
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C6H14O(11), C6H13O(64); ! Exact match found for rate rule [O/H/NonDeC;O_pri_rad] C6H14O(11)+OH(2)=O(31)+C6H13O(64) 1.730e+01 3.400 -1.140
178. C9H18(12) + OH(2) O(31) + C9H17(65) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.9+7.0
Arrhenius(A=(4920,'cm^3/(mol*s)'), n=2.7, Ea=(-16.8741,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H/Cs2;O_pri_rad] for rate rule [C/H/Cs2Cd;O_pri_rad]""")
H298 (kcal/mol) = -35.40
S298 (cal/mol*K) = -2.49
G298 (kcal/mol) = -34.66
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C9H18(12), C9H17(65); ! Estimated using template [C/H/Cs2;O_pri_rad] for rate rule [C/H/Cs2Cd;O_pri_rad] C9H18(12)+OH(2)=O(31)+C9H17(65) 4.920e+03 2.700 -4.033
179. C9H18(12) + OH(2) O(31) + C9H17(66) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -22.03
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C9H18(12), C9H17(66); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 C9H18(12)+OH(2)=O(31)+C9H17(66) 7.900e+06 1.900 0.160
180. C9H18(12) + OH(2) O(31) + C9H17(67) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 6.33
G298 (kcal/mol) = -22.24
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C9H18(12), C9H17(67); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 C9H18(12)+OH(2)=O(31)+C9H17(67) 7.900e+06 1.900 0.160
181. C9H18(12) + OH(2) O(31) + C9H17(68) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.0+6.4+6.7
Arrhenius(A=(1.431e+09,'cm^3/(mol*s)'), n=1.152, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -17.70
S298 (cal/mol*K) = 4.92
G298 (kcal/mol) = -19.17
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C9H18(12), C9H17(68); ! Exact match found for rate rule [C/H3/Cs;O_pri_rad] ! Multiplied by reaction path degeneracy 3 C9H18(12)+OH(2)=O(31)+C9H17(68) 1.431e+09 1.152 2.680
182. O(31) + C9H17(69) C9H18(12) + OH(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = 19.08
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C9H17(69), C9H18(12); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C9H17(69)=C9H18(12)+OH(2) 3.400e+06 1.440 20.270
183. C9H18(12) + OH(2) O(31) + C9H17(70) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+7.0+7.4
Arrhenius(A=(1.20897e-05,'m^3/(mol*s)'), n=3.684, Ea=(-5.35552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = -0.55
G298 (kcal/mol) = -30.44
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C9H18(12), C9H17(70); ! Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] ! Multiplied by reaction path degeneracy 6 C9H18(12)+OH(2)=O(31)+C9H17(70) 1.209e+01 3.684 -1.280
184. C9H18(12) + OH(2) O(31) + C9H17(71) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad]""")
H298 (kcal/mol) = -9.80
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C9H18(12), C9H17(71); ! Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad] C9H18(12)+OH(2)=O(31)+C9H17(71) 1.110e+06 2.000 1.450
185. OH(2) + C6H12(13) O(31) + C6H11(72) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.2
Arrhenius(A=(0.125549,'m^3/(mol*s)'), n=2.38, Ea=(-7.7404,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H/Cs3_5ring;O_pri_rad]""")
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 6.44
G298 (kcal/mol) = -24.22
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C6H12(13), C6H11(72); ! Estimated using an average for rate rule [C/H/Cs3_5ring;O_pri_rad] OH(2)+C6H12(13)=O(31)+C6H11(72) 1.255e+05 2.380 -1.850
186. OH(2) + C6H12(13) O(31) + C6H11(73) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.3+7.6
Arrhenius(A=(0.372853,'m^3/(mol*s)'), n=2.38, Ea=(-6.0668,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC_5ring;O_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -22.03
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C6H12(13), C6H11(73); ! Estimated using an average for rate rule [C/H2/NonDeC_5ring;O_pri_rad] ! Multiplied by reaction path degeneracy 4 OH(2)+C6H12(13)=O(31)+C6H11(73) 3.729e+05 2.380 -1.450
187. OH(2) + C6H12(13) O(31) + C6H11(74) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.3+7.6
Arrhenius(A=(0.372853,'m^3/(mol*s)'), n=2.38, Ea=(-6.0668,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC_5ring;O_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -22.40
S298 (cal/mol*K) = 6.10
G298 (kcal/mol) = -24.22
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C6H12(13), C6H11(74); ! Estimated using an average for rate rule [C/H2/NonDeC_5ring;O_pri_rad] ! Multiplied by reaction path degeneracy 4 OH(2)+C6H12(13)=O(31)+C6H11(74) 3.729e+05 2.380 -1.450
188. O(31) + C6H11(75) OH(2) + C6H12(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = 19.17
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C6H11(75), C6H12(13); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C6H11(75)=OH(2)+C6H12(13) 3.400e+06 1.440 20.270
189. OH(2) + C10H16(14) O(31) + C10H15(76) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.3+7.6
Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.24
S298 (cal/mol*K) = -1.37
G298 (kcal/mol) = -32.84
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C10H16(14), C10H15(76); ! Exact match found for rate rule [C/H2/CdCs;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C10H16(14)=O(31)+C10H15(76) 6.700e+01 3.475 -2.800
190. OH(2) + C10H16(14) O(31) + C10H15(77) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.3+7.6
Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.44
S298 (cal/mol*K) = -0.36
G298 (kcal/mol) = -41.34
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C10H16(14), C10H15(77); ! Exact match found for rate rule [C/H2/CdCs;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C10H16(14)=O(31)+C10H15(77) 6.700e+01 3.475 -2.800
191. OH(2) + C10H16(14) O(31) + C10H15(78) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.8+6.3+6.8
Arrhenius(A=(6,'cm^3/(mol*s)'), n=3.594, Ea=(-4.47688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd\Cs_Cd\H2;O_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = -0.55
G298 (kcal/mol) = -30.44
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C10H16(14), C10H15(78); ! Exact match found for rate rule [C/H3/Cd\Cs_Cd\H2;O_pri_rad] ! Multiplied by reaction path degeneracy 3 OH(2)+C10H16(14)=O(31)+C10H15(78) 6.000e+00 3.594 -1.070
192. OH(2) + C10H16(14) O(31) + C10H15(79) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.7+7.1
Arrhenius(A=(6.04483e-06,'m^3/(mol*s)'), n=3.684, Ea=(-5.35552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = -0.55
G298 (kcal/mol) = -30.44
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C10H16(14), C10H15(79); ! Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] ! Multiplied by reaction path degeneracy 3 OH(2)+C10H16(14)=O(31)+C10H15(79) 6.045e+00 3.684 -1.280
193. OH(2) + C10H16(14) O(31) + C10H15(80) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad]""")
H298 (kcal/mol) = -9.80
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C10H16(14), C10H15(80); ! Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad] OH(2)+C10H16(14)=O(31)+C10H15(80) 1.110e+06 2.000 1.450
194. OH(2) + C10H16(14) O(31) + C10H15(81) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.5+5.5+6.1
Arrhenius(A=(0.000172268,'m^3/(mol*s)'), n=3.17, Ea=(24.0574,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_sec;O_pri_rad] + [Cd/H/Cd;Y_rad] for rate rule [Cd/H/Cd;O_pri_rad]""")
H298 (kcal/mol) = -19.00
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -19.57
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C10H16(14), C10H15(81); ! Estimated using average of templates [Cd_sec;O_pri_rad] + [Cd/H/Cd;Y_rad] for rate rule [Cd/H/Cd;O_pri_rad] OH(2)+C10H16(14)=O(31)+C10H15(81) 1.723e+02 3.170 5.750
195. OH(2) + C10H16(14) O(31) + C10H15(82) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.7+6.1+6.4
Arrhenius(A=(1.026e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(24.853,'kJ/mol'), T0=(1,'K'), Tmin=(650,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;O_pri_rad] for rate rule [Cd/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.60
S298 (cal/mol*K) = 2.59
G298 (kcal/mol) = -8.37
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C10H16(14), C10H15(82); ! Estimated using template [Cd_pri;O_pri_rad] for rate rule [Cd/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C10H16(14)=O(31)+C10H15(82) 1.026e+13 0.000 5.940
196. O(31) + C10H15(83) OH(2) + C10H16(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+2.1+3.7+4.6
Arrhenius(A=(484,'cm^3/(mol*s)','*|/',5), n=2.9, Ea=(62.1742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 7.60
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = 8.37
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C10H15(83), C10H16(14); ! Exact match found for rate rule [O_pri;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 O(31)+C10H15(83)=OH(2)+C10H16(14) 4.840e+02 2.900 14.860
197. OH(2) + Xylene(15) O(31) + C8H9(84) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.8+7.0+7.1
Arrhenius(A=(2.52e+13,'cm^3/(mol*s)'), n=0, Ea=(10.8366,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Exact match found for rate rule [C/H3/Cb;O_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -30.30
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = -29.90
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); Xylene(15), C8H9(84); ! Exact match found for rate rule [C/H3/Cb;O_pri_rad] ! Multiplied by reaction path degeneracy 6 OH(2)+Xylene(15)=O(31)+C8H9(84) 2.520e+13 0.000 2.590
198. OH(2) + Xylene(15) O(31) + C8H9(85) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.0+6.3+6.6
Arrhenius(A=(1.088e+08,'cm^3/(mol*s)','*|/',2), n=1.42, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cb_H;O_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -5.80
S298 (cal/mol*K) = 4.06
G298 (kcal/mol) = -7.01
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); Xylene(15), C8H9(85); ! Exact match found for rate rule [Cb_H;O_pri_rad] ! Multiplied by reaction path degeneracy 4 OH(2)+Xylene(15)=O(31)+C8H9(85) 1.088e+08 1.420 1.450
199. OH(2) + C9H18O(16) O(31) + C9H17O(86) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+7.0+7.1
Arrhenius(A=(5.14e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1150,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 6.44
G298 (kcal/mol) = -24.22
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C9H18O(16), C9H17O(86); ! Exact match found for rate rule [C/H/Cs3;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C9H18O(16)=O(31)+C9H17O(86) 5.140e+06 1.900 -1.450
200. OH(2) + C9H18O(16) O(31) + C9H17O(87) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.4
Arrhenius(A=(472,'cm^3/(mol*s)'), n=3.15, Ea=(-12.7528,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""C/H2/COCs;O_pri_rad from training reaction 1005 Exact match found for rate rule [C/H2/COCs;O_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -29.81
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = -30.27
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C9H18O(16), C9H17O(87); ! C/H2/COCs;O_pri_rad from training reaction 1005 ! Exact match found for rate rule [C/H2/COCs;O_pri_rad] ! Multiplied by reaction path degeneracy 4 OH(2)+C9H18O(16)=O(31)+C9H17O(87) 4.720e+02 3.150 -3.048
201. O(31) + C9H17O(88) OH(2) + C9H18O(16) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -6.29
G298 (kcal/mol) = 19.58
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C9H17O(88), C9H18O(16); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C9H17O(88)=OH(2)+C9H18O(16) 3.400e+06 1.440 20.270
202. OH(2) + C8H16O(17) O(31) + C8H15O(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.7+6.8
Arrhenius(A=(2.57e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1150,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_pri_rad]""")
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 5.06
G298 (kcal/mol) = -23.81
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16O(17), C8H15O(89); ! Exact match found for rate rule [C/H/Cs3;O_pri_rad] OH(2)+C8H16O(17)=O(31)+C8H15O(89) 2.570e+06 1.900 -1.450
203. OH(2) + C8H16O(17) O(31) + C8H15O(90) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.9+7.0
Arrhenius(A=(4920,'cm^3/(mol*s)'), n=2.7, Ea=(-16.8741,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""C/H/Cs2CO;O_pri_rad from training reaction 1008 Exact match found for rate rule [C/H/Cs2CO;O_pri_rad]""")
H298 (kcal/mol) = -33.28
S298 (cal/mol*K) = 0.33
G298 (kcal/mol) = -33.38
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16O(17), C8H15O(90); ! C/H/Cs2CO;O_pri_rad from training reaction 1008 ! Exact match found for rate rule [C/H/Cs2CO;O_pri_rad] OH(2)+C8H16O(17)=O(31)+C8H15O(90) 4.920e+03 2.700 -4.033
204. OH(2) + C8H16O(17) O(31) + C8H15O(91) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.16
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = -20.50
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16O(17), C8H15O(91); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H16O(17)=O(31)+C8H15O(91) 7.900e+06 1.900 0.160
205. O(31) + C8H15O(92) OH(2) + C8H16O(17) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = 19.17
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C8H15O(92), C8H16O(17); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C8H15O(92)=OH(2)+C8H16O(17) 3.400e+06 1.440 20.270
206. OH(2) + C8H16O(17) O(31) + C8H15O(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.0+6.4+6.7
Arrhenius(A=(1.431e+09,'cm^3/(mol*s)'), n=1.152, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.15
S298 (cal/mol*K) = 4.09
G298 (kcal/mol) = -17.37
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16O(17), C8H15O(93); ! Exact match found for rate rule [C/H3/Cs;O_pri_rad] ! Multiplied by reaction path degeneracy 3 OH(2)+C8H16O(17)=O(31)+C8H15O(93) 1.431e+09 1.152 2.680
207. OH(2) + C8H16O(17) O(31) + C8H15O(94) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.6+7.0+7.3
Arrhenius(A=(1.551e+06,'cm^3/(mol*s)'), n=2.2, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K'), comment="""Exact match found for rate rule [C/H3/CO;O_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -28.01
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = -28.11
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16O(17), C8H15O(94); ! Exact match found for rate rule [C/H3/CO;O_pri_rad] ! Multiplied by reaction path degeneracy 3 OH(2)+C8H16O(17)=O(31)+C8H15O(94) 1.551e+06 2.200 1.000
208. OH(2) + S(18) O(31) + S(95) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.6+6.0+6.4
Arrhenius(A=(0.0321147,'m^3/(mol*s)'), n=2.4175, Ea=(3.96434,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H/NonDe;O_pri_rad] + [C/H/Cs2O;Y_rad] for rate rule [C/H/Cs2O;O_pri_rad]""")
H298 (kcal/mol) = -23.30
S298 (cal/mol*K) = 4.91
G298 (kcal/mol) = -24.77
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(18), S(95); ! Estimated using average of templates [C/H/NonDe;O_pri_rad] + [C/H/Cs2O;Y_rad] for rate rule [C/H/Cs2O;O_pri_rad] OH(2)+S(18)=O(31)+S(95) 3.211e+04 2.417 0.948
209. OH(2) + S(18) O(31) + S(96) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.1+7.4
Arrhenius(A=(43100,'cm^3/(mol*s)'), n=2.6, Ea=(-7.27179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CsO;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.39
S298 (cal/mol*K) = 1.53
G298 (kcal/mol) = -23.85
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(18), S(96); ! Exact match found for rate rule [C/H2/CsO;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+S(18)=O(31)+S(96) 4.310e+04 2.600 -1.738
210. OH(2) + S(18) O(31) + S(97) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.1+7.4
Arrhenius(A=(43100,'cm^3/(mol*s)'), n=2.6, Ea=(-7.27179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CsO;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.41
S298 (cal/mol*K) = 2.12
G298 (kcal/mol) = -24.04
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(18), S(97); ! Exact match found for rate rule [C/H2/CsO;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+S(18)=O(31)+S(97) 4.310e+04 2.600 -1.738
211. OH(2) + S(18) O(31) + S(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.9+7.1
Arrhenius(A=(4.293e+09,'cm^3/(mol*s)'), n=1.152, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_pri_rad] Multiplied by reaction path degeneracy 9""")
H298 (kcal/mol) = -16.05
S298 (cal/mol*K) = 5.86
G298 (kcal/mol) = -17.80
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(18), S(98); ! Exact match found for rate rule [C/H3/Cs;O_pri_rad] ! Multiplied by reaction path degeneracy 9 OH(2)+S(18)=O(31)+S(98) 4.293e+09 1.152 2.680
212. OH(2) + S(18) O(31) + S(99) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.9+7.1
Arrhenius(A=(4.293e+09,'cm^3/(mol*s)'), n=1.152, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_pri_rad] Multiplied by reaction path degeneracy 9""")
H298 (kcal/mol) = -16.05
S298 (cal/mol*K) = 5.86
G298 (kcal/mol) = -17.80
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(18), S(99); ! Exact match found for rate rule [C/H3/Cs;O_pri_rad] ! Multiplied by reaction path degeneracy 9 OH(2)+S(18)=O(31)+S(99) 4.293e+09 1.152 2.680
213. OH(2) + S(18) O(31) + S(100) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.7+6.2+6.6
Arrhenius(A=(17.3,'cm^3/(mol*s)'), n=3.4, Ea=(-4.76976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [O/H/NonDeC;O_pri_rad]""")
H298 (kcal/mol) = -12.95
S298 (cal/mol*K) = 2.11
G298 (kcal/mol) = -13.58
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(18), S(100); ! Exact match found for rate rule [O/H/NonDeC;O_pri_rad] OH(2)+S(18)=O(31)+S(100) 1.730e+01 3.400 -1.140
214. OH(2) + C8H18O(19) O(31) + S(101) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.6+6.0+6.4
Arrhenius(A=(0.0321147,'m^3/(mol*s)'), n=2.4175, Ea=(3.96434,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H/NonDe;O_pri_rad] + [C/H/Cs2O;Y_rad] for rate rule [C/H/Cs2O;O_pri_rad]""")
H298 (kcal/mol) = -23.30
S298 (cal/mol*K) = 3.53
G298 (kcal/mol) = -24.36
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18O(19), S(101); ! Estimated using average of templates [C/H/NonDe;O_pri_rad] + [C/H/Cs2O;Y_rad] for rate rule [C/H/Cs2O;O_pri_rad] OH(2)+C8H18O(19)=O(31)+S(101) 3.211e+04 2.417 0.948
215. OH(2) + C8H18O(19) O(31) + S(102) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.6+6.0+6.4
Arrhenius(A=(0.0321147,'m^3/(mol*s)'), n=2.4175, Ea=(3.96434,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H/NonDe;O_pri_rad] + [C/H/Cs2O;Y_rad] for rate rule [C/H/Cs2O;O_pri_rad]""")
H298 (kcal/mol) = -23.30
S298 (cal/mol*K) = 3.53
G298 (kcal/mol) = -24.36
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18O(19), S(102); ! Estimated using average of templates [C/H/NonDe;O_pri_rad] + [C/H/Cs2O;Y_rad] for rate rule [C/H/Cs2O;O_pri_rad] OH(2)+C8H18O(19)=O(31)+S(102) 3.211e+04 2.417 0.948
216. OH(2) + C8H18O(19) O(31) + S(103) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.3+6.8+7.2
Arrhenius(A=(57.4,'cm^3/(mol*s)'), n=3.42, Ea=(-5.25092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\O;O_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -19.16
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = -20.50
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18O(19), S(103); ! Exact match found for rate rule [C/H2/Cs/Cs\O;O_pri_rad] ! Multiplied by reaction path degeneracy 4 OH(2)+C8H18O(19)=O(31)+S(103) 5.740e+01 3.420 -1.255
217. O(31) + S(104) OH(2) + C8H18O(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 16.05
S298 (cal/mol*K) = -3.68
G298 (kcal/mol) = 17.15
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); S(104), C8H18O(19); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+S(104)=OH(2)+C8H18O(19) 3.400e+06 1.440 20.270
218. OH(2) + C8H18O(19) O(31) + S(105) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(0.0001866,'cm^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;O_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -17.70
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = -19.08
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H18O(19), S(105); ! Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;O_pri_rad] ! Multiplied by reaction path degeneracy 6 OH(2)+C8H18O(19)=O(31)+S(105) 1.866e-04 4.870 3.500
219. OH(2) + C10H16(20) O(31) + S(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.7+6.8
Arrhenius(A=(2.57e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1150,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_pri_rad]""")
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 6.44
G298 (kcal/mol) = -24.22
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C10H16(20), S(106); ! Exact match found for rate rule [C/H/Cs3;O_pri_rad] OH(2)+C10H16(20)=O(31)+S(106) 2.570e+06 1.900 -1.450
220. OH(2) + C10H16(20) O(31) + S(107) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.9+7.0
Arrhenius(A=(4920,'cm^3/(mol*s)'), n=2.7, Ea=(-16.8741,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H/Cs2;O_pri_rad] for rate rule [C/H/Cs2Cd;O_pri_rad]""")
H298 (kcal/mol) = -35.40
S298 (cal/mol*K) = -2.49
G298 (kcal/mol) = -34.66
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C10H16(20), S(107); ! Estimated using template [C/H/Cs2;O_pri_rad] for rate rule [C/H/Cs2Cd;O_pri_rad] OH(2)+C10H16(20)=O(31)+S(107) 4.920e+03 2.700 -4.033
221. OH(2) + C10H16(20) O(31) + S(108) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.90
S298 (cal/mol*K) = 5.71
G298 (kcal/mol) = -23.60
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C10H16(20), S(108); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C10H16(20)=O(31)+S(108) 7.900e+06 1.900 0.160
222. OH(2) + C10H16(20) O(31) + S(109) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.3+7.6
Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.87
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -32.89
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C10H16(20), S(109); ! Exact match found for rate rule [C/H2/CdCs;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C10H16(20)=O(31)+S(109) 6.700e+01 3.475 -2.800
223. OH(2) + C10H16(20) O(31) + S(110) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.3+6.7+7.0
Arrhenius(A=(2.862e+09,'cm^3/(mol*s)'), n=1.152, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -17.70
S298 (cal/mol*K) = 5.04
G298 (kcal/mol) = -19.20
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C10H16(20), S(110); ! Exact match found for rate rule [C/H3/Cs;O_pri_rad] ! Multiplied by reaction path degeneracy 6 OH(2)+C10H16(20)=O(31)+S(110) 2.862e+09 1.152 2.680
224. OH(2) + C10H16(20) O(31) + S(111) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.7+7.1
Arrhenius(A=(6.04483e-06,'m^3/(mol*s)'), n=3.684, Ea=(-5.35552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = -0.55
G298 (kcal/mol) = -30.44
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C10H16(20), S(111); ! Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] ! Multiplied by reaction path degeneracy 3 OH(2)+C10H16(20)=O(31)+S(111) 6.045e+00 3.684 -1.280
225. OH(2) + C10H16(20) O(31) + S(112) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad]""")
H298 (kcal/mol) = -9.80
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C10H16(20), S(112); ! Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad] OH(2)+C10H16(20)=O(31)+S(112) 1.110e+06 2.000 1.450
226. OH(2) + S(21) O(31) + S(113) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.7+6.8
Arrhenius(A=(2.57e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1150,'K'), comment="""Estimated using template [C/H/Cs3;O_pri_rad] for rate rule [C/H/Cs2/Cs\Cs|O;O_pri_rad]""")
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 5.06
G298 (kcal/mol) = -23.81
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(21), S(113); ! Estimated using template [C/H/Cs3;O_pri_rad] for rate rule [C/H/Cs2/Cs\Cs|O;O_pri_rad] OH(2)+S(21)=O(31)+S(113) 2.570e+06 1.900 -1.450
227. OH(2) + S(21) O(31) + S(114) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.0+6.5+6.9
Arrhenius(A=(28.7,'cm^3/(mol*s)'), n=3.42, Ea=(-5.25092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\O;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.16
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = -20.50
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(21), S(114); ! Exact match found for rate rule [C/H2/Cs/Cs\O;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+S(21)=O(31)+S(114) 2.870e+01 3.420 -1.255
228. OH(2) + S(21) O(31) + S(115) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.1+7.4
Arrhenius(A=(43100,'cm^3/(mol*s)'), n=2.6, Ea=(-7.27179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CsO;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.10
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = -20.75
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(21), S(115); ! Exact match found for rate rule [C/H2/CsO;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+S(21)=O(31)+S(115) 4.310e+04 2.600 -1.738
229. O(31) + S(116) OH(2) + S(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = 19.17
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); S(116), S(21); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+S(116)=OH(2)+S(21) 3.400e+06 1.440 20.270
230. OH(2) + S(21) O(31) + S(117) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.6+7.0+7.3
Arrhenius(A=(1.551e+06,'cm^3/(mol*s)'), n=2.2, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K'), comment="""Exact match found for rate rule [C/H3/CO;O_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.03
S298 (cal/mol*K) = 3.46
G298 (kcal/mol) = -17.06
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(21), S(117); ! Exact match found for rate rule [C/H3/CO;O_pri_rad] ! Multiplied by reaction path degeneracy 3 OH(2)+S(21)=O(31)+S(117) 1.551e+06 2.200 1.000
231. OH(2) + S(22) O(31) + S(118) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.9+7.0
Arrhenius(A=(4920,'cm^3/(mol*s)'), n=2.7, Ea=(-16.8741,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""C/H/Cs2CO;O_pri_rad from training reaction 1008 Exact match found for rate rule [C/H/Cs2CO;O_pri_rad]""")
H298 (kcal/mol) = -30.51
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = -30.40
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(22), S(118); ! C/H/Cs2CO;O_pri_rad from training reaction 1008 ! Exact match found for rate rule [C/H/Cs2CO;O_pri_rad] OH(2)+S(22)=O(31)+S(118) 4.920e+03 2.700 -4.033
232. OH(2) + S(22) O(31) + S(119) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.1+7.4
Arrhenius(A=(43100,'cm^3/(mol*s)'), n=2.6, Ea=(-7.27179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CsO;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.10
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = -20.75
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(22), S(119); ! Exact match found for rate rule [C/H2/CsO;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+S(22)=O(31)+S(119) 4.310e+04 2.600 -1.738
233. OH(2) + S(22) O(31) + S(120) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.3+6.7+7.0
Arrhenius(A=(2.862e+09,'cm^3/(mol*s)'), n=1.152, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -16.15
S298 (cal/mol*K) = 4.09
G298 (kcal/mol) = -17.37
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(22), S(120); ! Exact match found for rate rule [C/H3/Cs;O_pri_rad] ! Multiplied by reaction path degeneracy 6 OH(2)+S(22)=O(31)+S(120) 2.862e+09 1.152 2.680
234. O(31) + S(121) OH(2) + S(22) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 16.03
S298 (cal/mol*K) = -3.46
G298 (kcal/mol) = 17.06
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); S(121), S(22); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+S(121)=OH(2)+S(22) 3.400e+06 1.440 20.270
235. OH(2) + C6H8O(23) O(31) + C6H7O(122) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.3+7.6
Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.26
S298 (cal/mol*K) = -7.01
G298 (kcal/mol) = -33.17
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C6H8O(23), C6H7O(122); ! Exact match found for rate rule [C/H2/CdCs;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C6H8O(23)=O(31)+C6H7O(122) 6.700e+01 3.475 -2.800
236. OH(2) + C6H8O(23) O(31) + C6H7O(123) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.1
Arrhenius(A=(236,'cm^3/(mol*s)'), n=3.15, Ea=(-12.7528,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""C/H2/COCs;O_pri_rad from training reaction 1005 Exact match found for rate rule [C/H2/COCs;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.05
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -31.99
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C6H8O(23), C6H7O(123); ! C/H2/COCs;O_pri_rad from training reaction 1005 ! Exact match found for rate rule [C/H2/COCs;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C6H8O(23)=O(31)+C6H7O(123) 2.360e+02 3.150 -3.048
237. OH(2) + C6H8O(23) O(31) + C6H7O(124) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.7+7.1
Arrhenius(A=(6.04483e-06,'m^3/(mol*s)'), n=3.684, Ea=(-5.35552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -29.41
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -28.84
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C6H8O(23), C6H7O(124); ! Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] ! Multiplied by reaction path degeneracy 3 OH(2)+C6H8O(23)=O(31)+C6H7O(124) 6.045e+00 3.684 -1.280
238. OH(2) + C6H8O(23) O(31) + C6H7O(125) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad]""")
H298 (kcal/mol) = -5.10
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = -6.00
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C6H8O(23), C6H7O(125); ! Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad] OH(2)+C6H8O(23)=O(31)+C6H7O(125) 1.110e+06 2.000 1.450
239. OH(2) + S(24) O(31) + S(126) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.6+6.0+6.4
Arrhenius(A=(0.0321147,'m^3/(mol*s)'), n=2.4175, Ea=(3.96434,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H/NonDe;O_pri_rad] + [C/H/Cs2O;Y_rad] for rate rule [C/H/Cs2O;O_pri_rad]""")
H298 (kcal/mol) = -23.30
S298 (cal/mol*K) = 4.91
G298 (kcal/mol) = -24.77
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(24), S(126); ! Estimated using average of templates [C/H/NonDe;O_pri_rad] + [C/H/Cs2O;Y_rad] for rate rule [C/H/Cs2O;O_pri_rad] OH(2)+S(24)=O(31)+S(126) 3.211e+04 2.417 0.948
240. OH(2) + S(24) O(31) + S(127) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.6+6.0+6.4
Arrhenius(A=(0.0321147,'m^3/(mol*s)'), n=2.4175, Ea=(3.96434,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H/NonDe;O_pri_rad] + [C/H/Cs2O;Y_rad] for rate rule [C/H/Cs2O;O_pri_rad]""")
H298 (kcal/mol) = -23.30
S298 (cal/mol*K) = 4.91
G298 (kcal/mol) = -24.77
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(24), S(127); ! Estimated using average of templates [C/H/NonDe;O_pri_rad] + [C/H/Cs2O;Y_rad] for rate rule [C/H/Cs2O;O_pri_rad] OH(2)+S(24)=O(31)+S(127) 3.211e+04 2.417 0.948
241. OH(2) + S(24) O(31) + S(128) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.0+6.5+6.9
Arrhenius(A=(28.7,'cm^3/(mol*s)'), n=3.42, Ea=(-5.25092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\O;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.16
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = -20.50
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(24), S(128); ! Exact match found for rate rule [C/H2/Cs/Cs\O;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+S(24)=O(31)+S(128) 2.870e+01 3.420 -1.255
242. OH(2) + S(24) O(31) + S(129) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.0+6.5+6.9
Arrhenius(A=(28.7,'cm^3/(mol*s)'), n=3.42, Ea=(-5.25092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\O;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.16
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = -20.50
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(24), S(129); ! Exact match found for rate rule [C/H2/Cs/Cs\O;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+S(24)=O(31)+S(129) 2.870e+01 3.420 -1.255
243. OH(2) + S(24) O(31) + S(130) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.0+6.5+6.9
Arrhenius(A=(28.7,'cm^3/(mol*s)'), n=3.42, Ea=(-5.25092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\O;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.16
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = -20.50
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(24), S(130); ! Exact match found for rate rule [C/H2/Cs/Cs\O;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+S(24)=O(31)+S(130) 2.870e+01 3.420 -1.255
244. OH(2) + S(24) O(31) + S(131) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 6.10
G298 (kcal/mol) = -22.17
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(24), S(131); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+S(24)=O(31)+S(131) 7.900e+06 1.900 0.160
245. OH(2) + S(24) O(31) + S(132) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.3+6.7+7.0
Arrhenius(A=(26,'cm^3/(mol*s)'), n=3.44, Ea=(-10.2173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\Cs|O;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 6.10
G298 (kcal/mol) = -22.17
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(24), S(132); ! Exact match found for rate rule [C/H2/Cs/Cs\Cs|O;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+S(24)=O(31)+S(132) 2.600e+01 3.440 -2.442
246. OH(2) + S(24) O(31) + S(133) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 6.33
G298 (kcal/mol) = -22.24
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(24), S(133); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+S(24)=O(31)+S(133) 7.900e+06 1.900 0.160
247. OH(2) + S(24) O(31) + S(134) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.1+5.9+6.3
Arrhenius(A=(2.0147,'m^3/(mol*s)'), n=2.0285, Ea=(25.0099,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;O_pri_rad] + [C/H3/Cs\H\Cs\O;Y_rad] for rate rule [C/H3/Cs\H\Cs\O;O_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.05
S298 (cal/mol*K) = 3.68
G298 (kcal/mol) = -17.15
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); S(24), S(134); ! Estimated using average of templates [C/H3/Cs;O_pri_rad] + [C/H3/Cs\H\Cs\O;Y_rad] for rate rule [C/H3/Cs\H\Cs\O;O_pri_rad] ! Multiplied by reaction path degeneracy 3 OH(2)+S(24)=O(31)+S(134) 2.015e+06 2.029 5.978
248. O(31) + S(135) OH(2) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = 19.08
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); S(135), S(24); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+S(135)=OH(2)+S(24) 3.400e+06 1.440 20.270
249. OH(2) + C8H16(25) O(31) + C8H15(136) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 6.10
G298 (kcal/mol) = -22.17
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(25), C8H15(136); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H16(25)=O(31)+C8H15(136) 7.900e+06 1.900 0.160
250. OH(2) + C8H16(25) O(31) + C8H15(137) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 6.33
G298 (kcal/mol) = -22.24
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(25), C8H15(137); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H16(25)=O(31)+C8H15(137) 7.900e+06 1.900 0.160
251. OH(2) + C8H16(25) O(31) + C8H15(138) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.3+7.6
Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.70
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = -32.42
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(25), C8H15(138); ! Exact match found for rate rule [C/H2/CdCs;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H16(25)=O(31)+C8H15(138) 6.700e+01 3.475 -2.800
252. O(31) + C8H15(139) OH(2) + C8H16(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = 19.08
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C8H15(139), C8H16(25); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C8H15(139)=OH(2)+C8H16(25) 3.400e+06 1.440 20.270
253. OH(2) + C8H16(25) O(31) + C8H15(140) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+7.0+7.4
Arrhenius(A=(1.20897e-05,'m^3/(mol*s)'), n=3.684, Ea=(-5.35552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = -0.55
G298 (kcal/mol) = -30.44
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(25), C8H15(140); ! Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] ! Multiplied by reaction path degeneracy 6 OH(2)+C8H16(25)=O(31)+C8H15(140) 1.209e+01 3.684 -1.280
254. OH(2) + C8H16(25) O(31) + C8H15(141) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad]""")
H298 (kcal/mol) = -9.80
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(25), C8H15(141); ! Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad] OH(2)+C8H16(25)=O(31)+C8H15(141) 1.110e+06 2.000 1.450
255. OH(2) + C8H16(26) O(31) + C8H15(138) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.9+7.0
Arrhenius(A=(4920,'cm^3/(mol*s)'), n=2.7, Ea=(-16.8741,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H/Cs2;O_pri_rad] for rate rule [C/H/Cs2Cd;O_pri_rad]""")
H298 (kcal/mol) = -35.40
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = -34.25
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(26), C8H15(138); ! Estimated using template [C/H/Cs2;O_pri_rad] for rate rule [C/H/Cs2Cd;O_pri_rad] OH(2)+C8H16(26)=O(31)+C8H15(138) 4.920e+03 2.700 -4.033
256. OH(2) + C8H16(26) O(31) + C8H15(142) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 6.33
G298 (kcal/mol) = -22.24
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(26), C8H15(142); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H16(26)=O(31)+C8H15(142) 7.900e+06 1.900 0.160
257. OH(2) + C8H16(26) O(31) + C8H15(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.3+7.6
Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.45
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -32.68
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(26), C8H15(143); ! Exact match found for rate rule [C/H2/CdCs;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H16(26)=O(31)+C8H15(143) 6.700e+01 3.475 -2.800
258. OH(2) + C8H16(26) O(31) + C8H15(144) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.3+6.7+7.0
Arrhenius(A=(2.862e+09,'cm^3/(mol*s)'), n=1.152, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -17.70
S298 (cal/mol*K) = 4.92
G298 (kcal/mol) = -19.17
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(26), C8H15(144); ! Exact match found for rate rule [C/H3/Cs;O_pri_rad] ! Multiplied by reaction path degeneracy 6 OH(2)+C8H16(26)=O(31)+C8H15(144) 2.862e+09 1.152 2.680
259. O(31) + C8H15(145) OH(2) + C8H16(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = 19.08
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C8H15(145), C8H16(26); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C8H15(145)=OH(2)+C8H16(26) 3.400e+06 1.440 20.270
260. OH(2) + C8H16(26) O(31) + C8H15(146) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad]""")
H298 (kcal/mol) = -9.80
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(26), C8H15(146); ! Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad] OH(2)+C8H16(26)=O(31)+C8H15(146) 1.110e+06 2.000 1.450
261. OH(2) + C8H16(26) O(31) + C8H15(147) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad]""")
H298 (kcal/mol) = -9.80
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(26), C8H15(147); ! Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad] OH(2)+C8H16(26)=O(31)+C8H15(147) 1.110e+06 2.000 1.450
262. OH(2) + C8H16(27) O(31) + C8H15(148) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.7+6.8
Arrhenius(A=(2.57e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1150,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_pri_rad]""")
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 5.06
G298 (kcal/mol) = -23.81
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(27), C8H15(148); ! Exact match found for rate rule [C/H/Cs3;O_pri_rad] OH(2)+C8H16(27)=O(31)+C8H15(148) 2.570e+06 1.900 -1.450
263. OH(2) + C8H16(27) O(31) + C8H15(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.3+7.6
Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.20
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -32.43
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(27), C8H15(143); ! Exact match found for rate rule [C/H2/CdCs;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H16(27)=O(31)+C8H15(143) 6.700e+01 3.475 -2.800
264. OH(2) + C8H16(27) O(31) + C8H15(149) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.3+7.6
Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.20
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -32.43
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(27), C8H15(149); ! Exact match found for rate rule [C/H2/CdCs;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H16(27)=O(31)+C8H15(149) 6.700e+01 3.475 -2.800
265. O(31) + C8H15(150) OH(2) + C8H16(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = 19.17
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C8H15(150), C8H16(27); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C8H15(150)=OH(2)+C8H16(27) 3.400e+06 1.440 20.270
266. OH(2) + C8H16(27) O(31) + C8H15(151) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.0+6.4+6.7
Arrhenius(A=(1.431e+09,'cm^3/(mol*s)'), n=1.152, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -17.70
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = -19.08
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(27), C8H15(151); ! Exact match found for rate rule [C/H3/Cs;O_pri_rad] ! Multiplied by reaction path degeneracy 3 OH(2)+C8H16(27)=O(31)+C8H15(151) 1.431e+09 1.152 2.680
267. OH(2) + C8H16(27) O(31) + C8H15(152) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad]""")
H298 (kcal/mol) = -9.80
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(27), C8H15(152); ! Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad] OH(2)+C8H16(27)=O(31)+C8H15(152) 1.110e+06 2.000 1.450
268. OH(2) + C8H16(27) O(31) + C8H15(153) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad]""")
H298 (kcal/mol) = -9.80
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(27), C8H15(153); ! Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad] OH(2)+C8H16(27)=O(31)+C8H15(153) 1.110e+06 2.000 1.450
269. OH(2) + C8H16(28) O(31) + C8H15(154) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.7+6.8
Arrhenius(A=(2.57e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1150,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_pri_rad]""")
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 5.06
G298 (kcal/mol) = -23.81
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(28), C8H15(154); ! Exact match found for rate rule [C/H/Cs3;O_pri_rad] OH(2)+C8H16(28)=O(31)+C8H15(154) 2.570e+06 1.900 -1.450
270. OH(2) + C8H16(28) O(31) + C8H15(155) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -22.03
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(28), C8H15(155); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H16(28)=O(31)+C8H15(155) 7.900e+06 1.900 0.160
271. OH(2) + C8H16(28) O(31) + C8H15(149) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.3+7.6
Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.83
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -33.17
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(28), C8H15(149); ! Exact match found for rate rule [C/H2/CdCs;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H16(28)=O(31)+C8H15(149) 6.700e+01 3.475 -2.800
272. O(31) + C8H15(156) OH(2) + C8H16(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = 19.17
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C8H15(156), C8H16(28); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C8H15(156)=OH(2)+C8H16(28) 3.400e+06 1.440 20.270
273. OH(2) + C8H16(28) O(31) + C8H15(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+7.0+7.4
Arrhenius(A=(6.09,'cm^3/(mol*s)'), n=3.774, Ea=(-6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;O_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = -0.55
G298 (kcal/mol) = -30.44
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(28), C8H15(157); ! Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;O_pri_rad] ! Multiplied by reaction path degeneracy 3 OH(2)+C8H16(28)=O(31)+C8H15(157) 6.090e+00 3.774 -1.490
274. OH(2) + C8H16(28) O(31) + C8H15(158) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad]""")
H298 (kcal/mol) = -9.80
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(28), C8H15(158); ! Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad] OH(2)+C8H16(28)=O(31)+C8H15(158) 1.110e+06 2.000 1.450
275. OH(2) + C8H16(28) O(31) + C8H15(159) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad]""")
H298 (kcal/mol) = -9.80
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(28), C8H15(159); ! Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad] OH(2)+C8H16(28)=O(31)+C8H15(159) 1.110e+06 2.000 1.450
276. OH(2) + C8H16(29) O(31) + C8H15(160) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.7+6.8
Arrhenius(A=(2.57e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1150,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_pri_rad]""")
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 5.06
G298 (kcal/mol) = -23.81
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(29), C8H15(160); ! Exact match found for rate rule [C/H/Cs3;O_pri_rad] OH(2)+C8H16(29)=O(31)+C8H15(160) 2.570e+06 1.900 -1.450
277. OH(2) + C8H16(29) O(31) + C8H15(161) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -22.03
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(29), C8H15(161); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H16(29)=O(31)+C8H15(161) 7.900e+06 1.900 0.160
278. OH(2) + C8H16(29) O(31) + C8H15(162) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.2
Arrhenius(A=(7.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(1220,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 6.10
G298 (kcal/mol) = -22.17
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(29), C8H15(162); ! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H16(29)=O(31)+C8H15(162) 7.900e+06 1.900 0.160
279. OH(2) + C8H16(29) O(31) + C8H15(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.3+7.6
Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.54
S298 (cal/mol*K) = -1.39
G298 (kcal/mol) = -33.13
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(29), C8H15(157); ! Exact match found for rate rule [C/H2/CdCs;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H16(29)=O(31)+C8H15(157) 6.700e+01 3.475 -2.800
280. O(31) + C8H15(163) OH(2) + C8H16(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.4+2.2+3.1
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [O_pri;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = 19.17
! Template reaction: H_Abstraction ! Flux pairs: O(31), OH(2); C8H15(163), C8H16(29); ! Exact match found for rate rule [O_pri;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 O(31)+C8H15(163)=OH(2)+C8H16(29) 3.400e+06 1.440 20.270
281. OH(2) + C8H16(29) O(31) + C8H15(164) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad]""")
H298 (kcal/mol) = -9.80
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(29), C8H15(164); ! Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad] OH(2)+C8H16(29)=O(31)+C8H15(164) 1.110e+06 2.000 1.450
282. OH(2) + C8H16(29) O(31) + C8H15(165) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.7+6.1+6.4
Arrhenius(A=(1.026e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(24.853,'kJ/mol'), T0=(1,'K'), Tmin=(650,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;O_pri_rad] for rate rule [Cd/H2/NonDeC;O_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.60
S298 (cal/mol*K) = 2.59
G298 (kcal/mol) = -8.37
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(31); C8H16(29), C8H15(165); ! Estimated using template [Cd_pri;O_pri_rad] for rate rule [Cd/H2/NonDeC;O_pri_rad] ! Multiplied by reaction path degeneracy 2 OH(2)+C8H16(29)=O(31)+C8H15(165) 1.026e+13 0.000 5.940
283. H2(32) + CH2(34) H(3) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.7+4.3+4.7
Arrhenius(A=(0.680846,'m^3/(mol*s)'), n=1.61, Ea=(18.312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;CH2_triplet] for rate rule [H2;CH2_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.30
S298 (cal/mol*K) = -4.02
G298 (kcal/mol) = -5.10
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); CH2(34), CH3(5); ! Estimated using template [X_H;CH2_triplet] for rate rule [H2;CH2_triplet] ! Multiplied by reaction path degeneracy 2 H2(32)+CH2(34)=H(3)+CH3(5) 6.808e+05 1.610 4.377
284. H(3) + O2(6) OOH(1) + H2(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.1+5.0+5.5
Arrhenius(A=(1.38107e-08,'m^3/(mol*s)'), n=4.11839, Ea=(7.20636,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Y_rad] for rate rule [H2O2;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -16.57
S298 (cal/mol*K) = 2.92
G298 (kcal/mol) = -17.44
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); O2(6), OOH(1); ! Estimated using template [H2O2;Y_rad] for rate rule [H2O2;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+O2(6)=OOH(1)+H2(32) 1.381e-02 4.118 1.722
285. C8H18(7) + H(3) H2(32) + C8H17(35) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.3+7.2+7.8
Arrhenius(A=(0.476,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;H_rad]""")
H298 (kcal/mol) = -7.70
S298 (cal/mol*K) = 7.68
G298 (kcal/mol) = -9.99
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18(7), C8H17(35); ! Exact match found for rate rule [C/H/Cs3;H_rad] C8H18(7)+H(3)=H2(32)+C8H17(35) 4.760e-01 4.340 2.000
286. C8H18(7) + H(3) H2(32) + C8H17(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = -8.21
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18(7), C8H17(36); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 C8H18(7)+H(3)=H2(32)+C8H17(36) 6.780e-01 4.340 3.800
287. C8H18(7) + H(3) H2(32) + C8H17(37) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+6.1+7.2+7.9
Arrhenius(A=(9270,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 9""")
H298 (kcal/mol) = -3.10
S298 (cal/mol*K) = 9.84
G298 (kcal/mol) = -6.03
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18(7), C8H17(37); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 9 C8H18(7)+H(3)=H2(32)+C8H17(37) 9.270e+03 3.240 7.100
288. H2(32) + C8H17(38) C8H18(7) + H(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = 5.35
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C8H17(38), C8H18(7); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C8H17(38)=C8H18(7)+H(3) 3.840e-03 4.340 9.000
289. C8H18(8) + H(3) H2(32) + C8H17(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.3+7.2+7.8
Arrhenius(A=(0.476,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;H_rad]""")
H298 (kcal/mol) = -7.70
S298 (cal/mol*K) = 9.06
G298 (kcal/mol) = -10.40
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18(8), C8H17(39); ! Exact match found for rate rule [C/H/Cs3;H_rad] C8H18(8)+H(3)=H2(32)+C8H17(39) 4.760e-01 4.340 2.000
290. C8H18(8) + H(3) H2(32) + C8H17(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.3+7.2+7.8
Arrhenius(A=(0.476,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;H_rad]""")
H298 (kcal/mol) = -7.70
S298 (cal/mol*K) = 7.68
G298 (kcal/mol) = -9.99
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18(8), C8H17(40); ! Exact match found for rate rule [C/H/Cs3;H_rad] C8H18(8)+H(3)=H2(32)+C8H17(40) 4.760e-01 4.340 2.000
291. C8H18(8) + H(3) H2(32) + C8H17(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = -8.21
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18(8), C8H17(41); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 C8H18(8)+H(3)=H2(32)+C8H17(41) 6.780e-01 4.340 3.800
292. C8H18(8) + H(3) H2(32) + C8H17(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = -8.21
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18(8), C8H17(42); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 C8H18(8)+H(3)=H2(32)+C8H17(42) 6.780e-01 4.340 3.800
293. H2(32) + C8H17(43) C8H18(8) + H(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = 5.35
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C8H17(43), C8H18(8); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C8H17(43)=C8H18(8)+H(3) 3.840e-03 4.340 9.000
294. H2(32) + C8H17(44) C8H18(8) + H(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = 5.35
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C8H17(44), C8H18(8); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C8H17(44)=C8H18(8)+H(3) 3.840e-03 4.340 9.000
295. H2(32) + C8H17(45) C8H18(8) + H(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = 5.26
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C8H17(45), C8H18(8); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C8H17(45)=C8H18(8)+H(3) 3.840e-03 4.340 9.000
296. H(3) + C8H18(9) H2(32) + C8H17(46) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.3+7.2+7.8
Arrhenius(A=(0.476,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;H_rad]""")
H298 (kcal/mol) = -7.70
S298 (cal/mol*K) = 9.06
G298 (kcal/mol) = -10.40
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18(9), C8H17(46); ! Exact match found for rate rule [C/H/Cs3;H_rad] H(3)+C8H18(9)=H2(32)+C8H17(46) 4.760e-01 4.340 2.000
297. H(3) + C8H18(9) H2(32) + C8H17(47) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = -8.21
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18(9), C8H17(47); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H18(9)=H2(32)+C8H17(47) 6.780e-01 4.340 3.800
298. H(3) + C8H18(9) H2(32) + C8H17(48) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.72
G298 (kcal/mol) = -8.35
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18(9), C8H17(48); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H18(9)=H2(32)+C8H17(48) 6.780e-01 4.340 3.800
299. H(3) + C8H18(9) H2(32) + C8H17(49) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = -8.21
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18(9), C8H17(49); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H18(9)=H2(32)+C8H17(49) 6.780e-01 4.340 3.800
300. H(3) + C8H18(9) H2(32) + C8H17(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.95
G298 (kcal/mol) = -8.42
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18(9), C8H17(50); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H18(9)=H2(32)+C8H17(50) 6.780e-01 4.340 3.800
301. H2(32) + C8H17(51) H(3) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = 5.35
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C8H17(51), C8H18(9); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C8H17(51)=H(3)+C8H18(9) 3.840e-03 4.340 9.000
302. H2(32) + C8H17(52) H(3) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = 5.26
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C8H17(52), C8H18(9); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C8H17(52)=H(3)+C8H18(9) 3.840e-03 4.340 9.000
303. H2(32) + C8H17(53) H(3) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = 5.26
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C8H17(53), C8H18(9); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C8H17(53)=H(3)+C8H18(9) 3.840e-03 4.340 9.000
304. H2(32) + C5H11O(54) C5H12O(10) + H(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.6+4.1+5.0
Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 4.56
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = 6.68
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C5H11O(54), C5H12O(10); ! Exact match found for rate rule [H2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 H2(32)+C5H11O(54)=C5H12O(10)+H(3) 5.420e-03 4.340 9.900
305. C5H12O(10) + H(3) H2(32) + C5H11O(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+6.0+7.0+7.7
Arrhenius(A=(6180,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.17
S298 (cal/mol*K) = 5.84
G298 (kcal/mol) = -2.91
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C5H12O(10), C5H11O(55); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 6 C5H12O(10)+H(3)=H2(32)+C5H11O(55) 6.180e+03 3.240 7.100
306. C5H12O(10) + H(3) H2(32) + C5H11O(56) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-05,'cm^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.10
S298 (cal/mol*K) = 7.24
G298 (kcal/mol) = -5.26
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C5H12O(10), C5H11O(56); ! Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;H_rad] ! Multiplied by reaction path degeneracy 3 C5H12O(10)+H(3)=H2(32)+C5H11O(56) 9.330e-05 4.870 3.500
307. H2(32) + C5H11O(57) C5H12O(10) + H(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.0+5.1+5.8
Arrhenius(A=(0.1264,'cm^3/(mol*s)'), n=4, Ea=(20.5434,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2;O_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -2.42
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = -1.61
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C5H11O(57), C5H12O(10); ! Exact match found for rate rule [H2;O_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 H2(32)+C5H11O(57)=C5H12O(10)+H(3) 1.264e-01 4.000 4.910
308. C6H14O(11) + H(3) H2(32) + C6H13O(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.3+7.2+7.8
Arrhenius(A=(0.476,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;H_rad]""")
H298 (kcal/mol) = -15.91
S298 (cal/mol*K) = 3.63
G298 (kcal/mol) = -17.00
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C6H14O(11), C6H13O(58); ! Exact match found for rate rule [C/H/Cs3;H_rad] C6H14O(11)+H(3)=H2(32)+C6H13O(58) 4.760e-01 4.340 2.000
309. H2(32) + C6H13O(59) C6H14O(11) + H(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.6+4.1+5.0
Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 5.75
S298 (cal/mol*K) = -8.26
G298 (kcal/mol) = 8.21
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C6H13O(59), C6H14O(11); ! Exact match found for rate rule [H2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 H2(32)+C6H13O(59)=C6H14O(11)+H(3) 5.420e-03 4.340 9.900
310. C6H14O(11) + H(3) H2(32) + C6H13O(60) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.95
G298 (kcal/mol) = -8.42
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C6H14O(11), C6H13O(60); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 C6H14O(11)+H(3)=H2(32)+C6H13O(60) 6.780e-01 4.340 3.800
311. C6H14O(11) + H(3) H2(32) + C6H13O(61) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.3+7.0+7.5
Arrhenius(A=(5220,'cm^3/(mol*s)'), n=3.04, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CsO;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -8.81
S298 (cal/mol*K) = 4.74
G298 (kcal/mol) = -10.23
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C6H14O(11), C6H13O(61); ! Exact match found for rate rule [C/H2/CsO;H_rad] ! Multiplied by reaction path degeneracy 2 C6H14O(11)+H(3)=H2(32)+C6H13O(61) 5.220e+03 3.040 2.500
312. C6H14O(11) + H(3) H2(32) + C6H13O(62) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.8+5.8+6.4
Arrhenius(A=(2.30002e-05,'m^3/(mol*s)'), n=3.54, Ea=(23.012,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs\TwoNonDe;H_rad] + [C/H3/Cs\H\Cs\Cs|O;Y_rad] for rate rule [C/H3/Cs\H\Cs\Cs|O;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.10
S298 (cal/mol*K) = 7.54
G298 (kcal/mol) = -5.35
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C6H14O(11), C6H13O(62); ! Estimated using average of templates [C/H3/Cs\TwoNonDe;H_rad] + [C/H3/Cs\H\Cs\Cs|O;Y_rad] for rate rule [C/H3/Cs\H\Cs\Cs|O;H_rad] ! Multiplied by reaction path degeneracy 3 C6H14O(11)+H(3)=H2(32)+C6H13O(62) 2.300e+01 3.540 5.500
313. H2(32) + C6H13O(63) C6H14O(11) + H(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = 5.26
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C6H13O(63), C6H14O(11); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C6H13O(63)=C6H14O(11)+H(3) 3.840e-03 4.340 9.000
314. H2(32) + C6H13O(64) C6H14O(11) + H(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.0+5.1+5.8
Arrhenius(A=(0.1264,'cm^3/(mol*s)'), n=4, Ea=(20.5434,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2;O_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.65
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = -0.24
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C6H13O(64), C6H14O(11); ! Exact match found for rate rule [H2;O_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 H2(32)+C6H13O(64)=C6H14O(11)+H(3) 1.264e-01 4.000 4.910
315. C9H18(12) + H(3) H2(32) + C9H17(65) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.4+7.2+7.7
Arrhenius(A=(0.248,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs2Cd;H_rad]""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = 0.13
G298 (kcal/mol) = -20.84
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C9H18(12), C9H17(65); ! Exact match found for rate rule [C/H/Cs2Cd;H_rad] C9H18(12)+H(3)=H2(32)+C9H17(65) 2.480e-01 4.340 0.100
316. C9H18(12) + H(3) H2(32) + C9H17(66) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = -8.21
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C9H18(12), C9H17(66); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 C9H18(12)+H(3)=H2(32)+C9H17(66) 6.780e-01 4.340 3.800
317. C9H18(12) + H(3) H2(32) + C9H17(67) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.95
G298 (kcal/mol) = -8.42
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C9H18(12), C9H17(67); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 C9H18(12)+H(3)=H2(32)+C9H17(67) 6.780e-01 4.340 3.800
318. C9H18(12) + H(3) H2(32) + C9H17(68) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.7+6.7+7.4
Arrhenius(A=(3090,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.10
S298 (cal/mol*K) = 7.54
G298 (kcal/mol) = -5.35
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C9H18(12), C9H17(68); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 3 C9H18(12)+H(3)=H2(32)+C9H17(68) 3.090e+03 3.240 7.100
319. H2(32) + C9H17(69) C9H18(12) + H(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = 5.26
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C9H17(69), C9H18(12); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C9H17(69)=C9H18(12)+H(3) 3.840e-03 4.340 9.000
320. C9H18(12) + H(3) H2(32) + C9H17(70) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.2+7.1+7.8
Arrhenius(A=(0.5214,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd;H_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -16.00
S298 (cal/mol*K) = 2.07
G298 (kcal/mol) = -16.62
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C9H18(12), C9H17(70); ! Exact match found for rate rule [C/H3/Cd;H_rad] ! Multiplied by reaction path degeneracy 6 C9H18(12)+H(3)=H2(32)+C9H17(70) 5.214e-01 4.340 2.600
321. C9H18(12) + H(3) H2(32) + C9H17(71) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.5+7.2
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 4.80
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C9H18(12), C9H17(71); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] C9H18(12)+H(3)=H2(32)+C9H17(71) 3.860e-01 4.340 6.300
322. H2(32) + C6H11(72) H(3) + C6H12(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+2.7+4.2+5.1
Arrhenius(A=(0.00664,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/Cs3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 7.70
S298 (cal/mol*K) = -9.06
G298 (kcal/mol) = 10.40
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C6H11(72), C6H12(13); ! Exact match found for rate rule [H2;C_rad/Cs3] ! Multiplied by reaction path degeneracy 2 H2(32)+C6H11(72)=H(3)+C6H12(13) 6.640e-03 4.340 9.900
323. H2(32) + C6H11(73) H(3) + C6H12(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.6+4.1+5.0
Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 5.75
S298 (cal/mol*K) = -8.26
G298 (kcal/mol) = 8.21
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C6H11(73), C6H12(13); ! Exact match found for rate rule [H2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 H2(32)+C6H11(73)=H(3)+C6H12(13) 5.420e-03 4.340 9.900
324. H2(32) + C6H11(74) H(3) + C6H12(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.6+4.1+5.0
Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 7.80
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = 10.40
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C6H11(74), C6H12(13); ! Exact match found for rate rule [H2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 H2(32)+C6H11(74)=H(3)+C6H12(13) 5.420e-03 4.340 9.900
325. H2(32) + C6H11(75) H(3) + C6H12(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = 5.35
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C6H11(75), C6H12(13); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C6H11(75)=H(3)+C6H12(13) 3.840e-03 4.340 9.000
326. H(3) + C10H16(14) H2(32) + C10H15(76) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.1
Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -18.64
S298 (cal/mol*K) = 1.25
G298 (kcal/mol) = -19.02
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C10H16(14), C10H15(76); ! Exact match found for rate rule [C/H2/CdCs;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C10H16(14)=H2(32)+C10H15(76) 4.500e+04 2.670 3.480
327. H(3) + C10H16(14) H2(32) + C10H15(77) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.1
Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.84
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = -27.52
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C10H16(14), C10H15(77); ! Exact match found for rate rule [C/H2/CdCs;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C10H16(14)=H2(32)+C10H15(77) 4.500e+04 2.670 3.480
328. H(3) + C10H16(14) H2(32) + C10H15(78) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+6.0+6.9+7.4
Arrhenius(A=(2514,'cm^3/(mol*s)'), n=3.18, Ea=(18.2841,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\Cs_Cd\H2;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.00
S298 (cal/mol*K) = 2.07
G298 (kcal/mol) = -16.62
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C10H16(14), C10H15(78); ! Exact match found for rate rule [C/H3/Cd\Cs_Cd\H2;H_rad] ! Multiplied by reaction path degeneracy 3 H(3)+C10H16(14)=H2(32)+C10H15(78) 2.514e+03 3.180 4.370
329. H(3) + C10H16(14) H2(32) + C10H15(79) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.9+6.8+7.5
Arrhenius(A=(0.2607,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.00
S298 (cal/mol*K) = 2.07
G298 (kcal/mol) = -16.62
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C10H16(14), C10H15(79); ! Exact match found for rate rule [C/H3/Cd;H_rad] ! Multiplied by reaction path degeneracy 3 H(3)+C10H16(14)=H2(32)+C10H15(79) 2.607e-01 4.340 2.600
330. H(3) + C10H16(14) H2(32) + C10H15(80) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.5+7.2
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 4.80
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C10H16(14), C10H15(80); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(3)+C10H16(14)=H2(32)+C10H15(80) 3.860e-01 4.340 6.300
331. H(3) + C10H16(14) H2(32) + C10H15(81) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+5.2+6.5+7.2
Arrhenius(A=(0.365,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;H_rad]""")
H298 (kcal/mol) = -4.40
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = -5.75
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C10H16(14), C10H15(81); ! Exact match found for rate rule [Cd/H/Cd;H_rad] H(3)+C10H16(14)=H2(32)+C10H15(81) 3.650e-01 4.340 6.100
332. H2(32) + C10H15(82) H(3) + C10H16(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.6+5.4+5.9
Arrhenius(A=(9460,'cm^3/(mol*s)'), n=2.56, Ea=(21.0455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [H2;Cd_pri_rad] for rate rule [H2;Cd_Cd\Cs2_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.00
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = -5.44
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C10H15(82), C10H16(14); ! Estimated using template [H2;Cd_pri_rad] for rate rule [H2;Cd_Cd\Cs2_pri_rad] ! Multiplied by reaction path degeneracy 2 H2(32)+C10H15(82)=H(3)+C10H16(14) 9.460e+03 2.560 5.030
333. H2(32) + C10H15(83) H(3) + C10H16(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.6+5.4+5.9
Arrhenius(A=(9460,'cm^3/(mol*s)'), n=2.56, Ea=(21.0455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [H2;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.00
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = -5.44
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C10H15(83), C10H16(14); ! Exact match found for rate rule [H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 H2(32)+C10H15(83)=H(3)+C10H16(14) 9.460e+03 2.560 5.030
334. H(3) + Xylene(15) H2(32) + C8H9(84) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+5.7+6.8+7.5
Arrhenius(A=(0.4428,'cm^3/(mol*s)'), n=4.34, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cb;H_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -15.70
S298 (cal/mol*K) = 1.26
G298 (kcal/mol) = -16.08
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); Xylene(15), C8H9(84); ! Exact match found for rate rule [C/H3/Cb;H_rad] ! Multiplied by reaction path degeneracy 6 H(3)+Xylene(15)=H2(32)+C8H9(84) 4.428e-01 4.340 4.400
335. H2(32) + C8H9(85) H(3) + Xylene(15) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.7+5.6+6.1
Arrhenius(A=(57200,'cm^3/(mol*s)'), n=2.43, Ea=(26.2755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K'), comment="""Exact match found for rate rule [H2;Cb_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -8.80
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -6.81
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C8H9(85), Xylene(15); ! Exact match found for rate rule [H2;Cb_rad] ! Multiplied by reaction path degeneracy 2 H2(32)+C8H9(85)=H(3)+Xylene(15) 5.720e+04 2.430 6.280
336. H(3) + C9H18O(16) H2(32) + C9H17O(86) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.6+7.5+8.1
Arrhenius(A=(0.952,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.70
S298 (cal/mol*K) = 9.06
G298 (kcal/mol) = -10.40
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C9H18O(16), C9H17O(86); ! Exact match found for rate rule [C/H/Cs3;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C9H18O(16)=H2(32)+C9H17O(86) 9.520e-01 4.340 2.000
337. H(3) + C9H18O(16) H2(32) + C9H17O(87) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.4+6.2+6.7
Arrhenius(A=(9.0873e-07,'m^3/(mol*s)'), n=3.92292, Ea=(6.46219,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H2/OneDeC;H_rad] + [C/H2/COCs;Y_rad] for rate rule [C/H2/COCs;H_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -15.21
S298 (cal/mol*K) = 4.16
G298 (kcal/mol) = -16.45
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C9H18O(16), C9H17O(87); ! Estimated using average of templates [C/H2/OneDeC;H_rad] + [C/H2/COCs;Y_rad] for rate rule [C/H2/COCs;H_rad] ! Multiplied by reaction path degeneracy 4 H(3)+C9H18O(16)=H2(32)+C9H17O(87) 9.087e-01 3.923 1.544
338. H2(32) + C9H17O(88) H(3) + C9H18O(16) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -8.91
G298 (kcal/mol) = 5.76
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C9H17O(88), C9H18O(16); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C9H17O(88)=H(3)+C9H18O(16) 3.840e-03 4.340 9.000
339. H(3) + C8H16O(17) H2(32) + C8H15O(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.3+7.2+7.8
Arrhenius(A=(0.476,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;H_rad]""")
H298 (kcal/mol) = -7.70
S298 (cal/mol*K) = 7.68
G298 (kcal/mol) = -9.99
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16O(17), C8H15O(89); ! Exact match found for rate rule [C/H/Cs3;H_rad] H(3)+C8H16O(17)=H2(32)+C8H15O(89) 4.760e-01 4.340 2.000
340. H(3) + C8H16O(17) H2(32) + C8H15O(90) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.7+7.1
Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.84, Ea=(12.6775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H/Cs2CO;H_rad]""")
H298 (kcal/mol) = -18.68
S298 (cal/mol*K) = 2.95
G298 (kcal/mol) = -19.56
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16O(17), C8H15O(90); ! Exact match found for rate rule [C/H/Cs2CO;H_rad] H(3)+C8H16O(17)=H2(32)+C8H15O(90) 2.080e+07 1.840 3.030
341. H(3) + C8H16O(17) H2(32) + C8H15O(91) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.56
S298 (cal/mol*K) = 7.12
G298 (kcal/mol) = -6.68
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16O(17), C8H15O(91); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H16O(17)=H2(32)+C8H15O(91) 6.780e-01 4.340 3.800
342. H2(32) + C8H15O(92) H(3) + C8H16O(17) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = 5.35
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C8H15O(92), C8H16O(17); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C8H15O(92)=H(3)+C8H16O(17) 3.840e-03 4.340 9.000
343. H(3) + C8H16O(17) H2(32) + C8H15O(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.7+6.7+7.4
Arrhenius(A=(3090,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.55
S298 (cal/mol*K) = 6.71
G298 (kcal/mol) = -3.55
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16O(17), C8H15O(93); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 3 H(3)+C8H16O(17)=H2(32)+C8H15O(93) 3.090e+03 3.240 7.100
344. H(3) + C8H16O(17) H2(32) + C8H15O(94) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.2+6.9+7.3
Arrhenius(A=(0.248455,'m^3/(mol*s)'), n=2.48, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/OneDe;H_rad] + [C/H3/CO;Y_rad] for rate rule [C/H3/CO;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -13.41
S298 (cal/mol*K) = 2.96
G298 (kcal/mol) = -14.29
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16O(17), C8H15O(94); ! Estimated using average of templates [C/H3/OneDe;H_rad] + [C/H3/CO;Y_rad] for rate rule [C/H3/CO;H_rad] ! Multiplied by reaction path degeneracy 3 H(3)+C8H16O(17)=H2(32)+C8H15O(94) 2.485e+05 2.480 2.700
345. H(3) + S(18) H2(32) + S(95) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.1+6.7+7.0
Arrhenius(A=(414000,'cm^3/(mol*s)'), n=2.34, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H/Cs2O;H_rad]""")
H298 (kcal/mol) = -8.70
S298 (cal/mol*K) = 7.53
G298 (kcal/mol) = -10.95
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); S(18), S(95); ! Exact match found for rate rule [C/H/Cs2O;H_rad] H(3)+S(18)=H2(32)+S(95) 4.140e+05 2.340 2.680
346. H(3) + S(18) H2(32) + S(96) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.3+7.0+7.5
Arrhenius(A=(5220,'cm^3/(mol*s)'), n=3.04, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CsO;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -8.79
S298 (cal/mol*K) = 4.15
G298 (kcal/mol) = -10.03
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); S(18), S(96); ! Exact match found for rate rule [C/H2/CsO;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+S(18)=H2(32)+S(96) 5.220e+03 3.040 2.500
347. H(3) + S(18) H2(32) + S(97) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.3+7.0+7.5
Arrhenius(A=(5220,'cm^3/(mol*s)'), n=3.04, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CsO;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -8.81
S298 (cal/mol*K) = 4.74
G298 (kcal/mol) = -10.23
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); S(18), S(97); ! Exact match found for rate rule [C/H2/CsO;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+S(18)=H2(32)+S(97) 5.220e+03 3.040 2.500
348. H(3) + S(18) H2(32) + S(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+6.1+7.2+7.9
Arrhenius(A=(9270,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 9""")
H298 (kcal/mol) = -1.45
S298 (cal/mol*K) = 8.48
G298 (kcal/mol) = -3.98
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); S(18), S(98); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 9 H(3)+S(18)=H2(32)+S(98) 9.270e+03 3.240 7.100
349. H(3) + S(18) H2(32) + S(99) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+6.1+7.2+7.9
Arrhenius(A=(9270,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 9""")
H298 (kcal/mol) = -1.45
S298 (cal/mol*K) = 8.48
G298 (kcal/mol) = -3.98
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); S(18), S(99); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 9 H(3)+S(18)=H2(32)+S(99) 9.270e+03 3.240 7.100
350. H2(32) + S(100) H(3) + S(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.0+5.1+5.8
Arrhenius(A=(0.1264,'cm^3/(mol*s)'), n=4, Ea=(20.5434,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H2;O_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.65
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = -0.24
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); S(100), S(18); ! Exact match found for rate rule [H2;O_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 H2(32)+S(100)=H(3)+S(18) 1.264e-01 4.000 4.910
351. H(3) + C8H18O(19) H2(32) + S(101) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.1+6.7+7.0
Arrhenius(A=(414000,'cm^3/(mol*s)'), n=2.34, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H/Cs2O;H_rad]""")
H298 (kcal/mol) = -8.70
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = -10.54
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18O(19), S(101); ! Exact match found for rate rule [C/H/Cs2O;H_rad] H(3)+C8H18O(19)=H2(32)+S(101) 4.140e+05 2.340 2.680
352. H(3) + C8H18O(19) H2(32) + S(102) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.1+6.7+7.0
Arrhenius(A=(414000,'cm^3/(mol*s)'), n=2.34, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H/Cs2O;H_rad]""")
H298 (kcal/mol) = -8.70
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = -10.54
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18O(19), S(102); ! Exact match found for rate rule [C/H/Cs2O;H_rad] H(3)+C8H18O(19)=H2(32)+S(102) 4.140e+05 2.340 2.680
353. H2(32) + S(103) H(3) + C8H18O(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.6+4.1+5.0
Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 4.56
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = 6.68
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); S(103), C8H18O(19); ! Exact match found for rate rule [H2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 H2(32)+S(103)=H(3)+C8H18O(19) 5.420e-03 4.340 9.900
354. H(3) + C8H18O(19) H2(32) + S(104) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+6.0+7.0+7.5
Arrhenius(A=(1.134e+07,'cm^3/(mol*s)'), n=2.21, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs\H\Cs\O;H_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.45
S298 (cal/mol*K) = 6.30
G298 (kcal/mol) = -3.33
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18O(19), S(104); ! Exact match found for rate rule [C/H3/Cs\H\Cs\O;H_rad] ! Multiplied by reaction path degeneracy 6 H(3)+C8H18O(19)=H2(32)+S(104) 1.134e+07 2.210 7.500
355. H(3) + C8H18O(19) H2(32) + S(105) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(0.0001866,'cm^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;H_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -3.10
S298 (cal/mol*K) = 7.24
G298 (kcal/mol) = -5.26
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H18O(19), S(105); ! Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;H_rad] ! Multiplied by reaction path degeneracy 6 H(3)+C8H18O(19)=H2(32)+S(105) 1.866e-04 4.870 3.500
356. H(3) + C10H16(20) H2(32) + S(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.3+7.2+7.8
Arrhenius(A=(0.476,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;H_rad]""")
H298 (kcal/mol) = -7.70
S298 (cal/mol*K) = 9.06
G298 (kcal/mol) = -10.40
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C10H16(20), S(106); ! Exact match found for rate rule [C/H/Cs3;H_rad] H(3)+C10H16(20)=H2(32)+S(106) 4.760e-01 4.340 2.000
357. H(3) + C10H16(20) H2(32) + S(107) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.4+7.2+7.7
Arrhenius(A=(0.248,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs2Cd;H_rad]""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = 0.13
G298 (kcal/mol) = -20.84
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C10H16(20), S(107); ! Exact match found for rate rule [C/H/Cs2Cd;H_rad] H(3)+C10H16(20)=H2(32)+S(107) 2.480e-01 4.340 0.100
358. H(3) + C10H16(20) H2(32) + S(108) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.30
S298 (cal/mol*K) = 8.33
G298 (kcal/mol) = -9.79
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C10H16(20), S(108); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C10H16(20)=H2(32)+S(108) 6.780e-01 4.340 3.800
359. H(3) + C10H16(20) H2(32) + S(109) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.1
Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.27
S298 (cal/mol*K) = -0.69
G298 (kcal/mol) = -19.07
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C10H16(20), S(109); ! Exact match found for rate rule [C/H2/CdCs;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C10H16(20)=H2(32)+S(109) 4.500e+04 2.670 3.480
360. H(3) + C10H16(20) H2(32) + S(110) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+6.0+7.0+7.7
Arrhenius(A=(6180,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -3.10
S298 (cal/mol*K) = 7.66
G298 (kcal/mol) = -5.38
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C10H16(20), S(110); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 6 H(3)+C10H16(20)=H2(32)+S(110) 6.180e+03 3.240 7.100
361. H(3) + C10H16(20) H2(32) + S(111) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.9+6.8+7.5
Arrhenius(A=(0.2607,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.00
S298 (cal/mol*K) = 2.07
G298 (kcal/mol) = -16.62
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C10H16(20), S(111); ! Exact match found for rate rule [C/H3/Cd;H_rad] ! Multiplied by reaction path degeneracy 3 H(3)+C10H16(20)=H2(32)+S(111) 2.607e-01 4.340 2.600
362. H(3) + C10H16(20) H2(32) + S(112) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.5+7.2
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 4.80
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C10H16(20), S(112); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(3)+C10H16(20)=H2(32)+S(112) 3.860e-01 4.340 6.300
363. H2(32) + S(113) H(3) + S(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+2.7+4.2+5.1
Arrhenius(A=(0.00664,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/Cs3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 7.70
S298 (cal/mol*K) = -7.68
G298 (kcal/mol) = 9.99
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); S(113), S(21); ! Exact match found for rate rule [H2;C_rad/Cs3] ! Multiplied by reaction path degeneracy 2 H2(32)+S(113)=H(3)+S(21) 6.640e-03 4.340 9.900
364. H2(32) + S(114) H(3) + S(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.6+4.1+5.0
Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 4.56
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = 6.68
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); S(114), S(21); ! Exact match found for rate rule [H2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 H2(32)+S(114)=H(3)+S(21) 5.420e-03 4.340 9.900
365. H(3) + S(21) H2(32) + S(115) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.3+7.0+7.5
Arrhenius(A=(5220,'cm^3/(mol*s)'), n=3.04, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CsO;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.50
S298 (cal/mol*K) = 4.80
G298 (kcal/mol) = -6.93
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); S(21), S(115); ! Exact match found for rate rule [C/H2/CsO;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+S(21)=H2(32)+S(115) 5.220e+03 3.040 2.500
366. H2(32) + S(116) H(3) + S(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = 5.35
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); S(116), S(21); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+S(116)=H(3)+S(21) 3.840e-03 4.340 9.000
367. H(3) + S(21) H2(32) + S(117) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.2+6.9+7.3
Arrhenius(A=(0.248455,'m^3/(mol*s)'), n=2.48, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/OneDe;H_rad] + [C/H3/CO;Y_rad] for rate rule [C/H3/CO;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.43
S298 (cal/mol*K) = 6.08
G298 (kcal/mol) = -3.24
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); S(21), S(117); ! Estimated using average of templates [C/H3/OneDe;H_rad] + [C/H3/CO;Y_rad] for rate rule [C/H3/CO;H_rad] ! Multiplied by reaction path degeneracy 3 H(3)+S(21)=H2(32)+S(117) 2.485e+05 2.480 2.700
368. H(3) + S(22) H2(32) + S(118) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.7+7.1
Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.84, Ea=(12.6775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H/Cs2CO;H_rad]""")
H298 (kcal/mol) = -15.91
S298 (cal/mol*K) = 2.25
G298 (kcal/mol) = -16.59
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); S(22), S(118); ! Exact match found for rate rule [C/H/Cs2CO;H_rad] H(3)+S(22)=H2(32)+S(118) 2.080e+07 1.840 3.030
369. H(3) + S(22) H2(32) + S(119) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.3+7.0+7.5
Arrhenius(A=(5220,'cm^3/(mol*s)'), n=3.04, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CsO;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.50
S298 (cal/mol*K) = 4.80
G298 (kcal/mol) = -6.93
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); S(22), S(119); ! Exact match found for rate rule [C/H2/CsO;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+S(22)=H2(32)+S(119) 5.220e+03 3.040 2.500
370. H(3) + S(22) H2(32) + S(120) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+6.0+7.0+7.7
Arrhenius(A=(6180,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.55
S298 (cal/mol*K) = 6.71
G298 (kcal/mol) = -3.55
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); S(22), S(120); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 6 H(3)+S(22)=H2(32)+S(120) 6.180e+03 3.240 7.100
371. H2(32) + S(121) H(3) + S(22) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 1.43
S298 (cal/mol*K) = -6.08
G298 (kcal/mol) = 3.24
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); S(121), S(22); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+S(121)=H(3)+S(22) 3.840e-03 4.340 9.000
372. H(3) + C6H8O(23) H2(32) + C6H7O(122) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.1
Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.66
S298 (cal/mol*K) = -4.39
G298 (kcal/mol) = -19.35
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C6H8O(23), C6H7O(122); ! Exact match found for rate rule [C/H2/CdCs;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C6H8O(23)=H2(32)+C6H7O(122) 4.500e+04 2.670 3.480
373. H(3) + C6H8O(23) H2(32) + C6H7O(123) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.1+5.9+6.4
Arrhenius(A=(4.54365e-07,'m^3/(mol*s)'), n=3.92292, Ea=(6.46219,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H2/OneDeC;H_rad] + [C/H2/COCs;Y_rad] for rate rule [C/H2/COCs;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -18.45
S298 (cal/mol*K) = -0.94
G298 (kcal/mol) = -18.17
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C6H8O(23), C6H7O(123); ! Estimated using average of templates [C/H2/OneDeC;H_rad] + [C/H2/COCs;Y_rad] for rate rule [C/H2/COCs;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C6H8O(23)=H2(32)+C6H7O(123) 4.544e-01 3.923 1.544
374. H(3) + C6H8O(23) H2(32) + C6H7O(124) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.9+6.8+7.5
Arrhenius(A=(0.2607,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -14.81
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -15.02
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C6H8O(23), C6H7O(124); ! Exact match found for rate rule [C/H3/Cd;H_rad] ! Multiplied by reaction path degeneracy 3 H(3)+C6H8O(23)=H2(32)+C6H7O(124) 2.607e-01 4.340 2.600
375. H(3) + C6H8O(23) H2(32) + C6H7O(125) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.5+6.0+6.9
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(39.7354,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 9.50
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = 7.82
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C6H8O(23), C6H7O(125); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(3)+C6H8O(23)=H2(32)+C6H7O(125) 3.860e-01 4.340 9.497
376. H(3) + S(24) H2(32) + S(126) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.1+6.7+7.0
Arrhenius(A=(414000,'cm^3/(mol*s)'), n=2.34, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H/Cs2O;H_rad]""")
H298 (kcal/mol) = -8.70
S298 (cal/mol*K) = 7.53
G298 (kcal/mol) = -10.95
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); S(24), S(126); ! Exact match found for rate rule [C/H/Cs2O;H_rad] H(3)+S(24)=H2(32)+S(126) 4.140e+05 2.340 2.680
377. H(3) + S(24) H2(32) + S(127) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.1+6.7+7.0
Arrhenius(A=(414000,'cm^3/(mol*s)'), n=2.34, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H/Cs2O;H_rad]""")
H298 (kcal/mol) = -8.70
S298 (cal/mol*K) = 7.53
G298 (kcal/mol) = -10.95
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); S(24), S(127); ! Exact match found for rate rule [C/H/Cs2O;H_rad] H(3)+S(24)=H2(32)+S(127) 4.140e+05 2.340 2.680
378. H2(32) + S(128) H(3) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.6+4.1+5.0
Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 4.56
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = 6.68
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); S(128), S(24); ! Exact match found for rate rule [H2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 H2(32)+S(128)=H(3)+S(24) 5.420e-03 4.340 9.900
379. H2(32) + S(129) H(3) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.6+4.1+5.0
Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 4.56
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = 6.68
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); S(129), S(24); ! Exact match found for rate rule [H2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 H2(32)+S(129)=H(3)+S(24) 5.420e-03 4.340 9.900
380. H2(32) + S(130) H(3) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.6+4.1+5.0
Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 4.56
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = 6.68
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); S(130), S(24); ! Exact match found for rate rule [H2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 H2(32)+S(130)=H(3)+S(24) 5.420e-03 4.340 9.900
381. H(3) + S(24) H2(32) + S(131) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.72
G298 (kcal/mol) = -8.35
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); S(24), S(131); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+S(24)=H2(32)+S(131) 6.780e-01 4.340 3.800
382. H2(32) + S(132) H(3) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.6+4.1+5.0
Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 5.75
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = 8.35
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); S(132), S(24); ! Exact match found for rate rule [H2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 H2(32)+S(132)=H(3)+S(24) 5.420e-03 4.340 9.900
383. H(3) + S(24) H2(32) + S(133) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.95
G298 (kcal/mol) = -8.42
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); S(24), S(133); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+S(24)=H2(32)+S(133) 6.780e-01 4.340 3.800
384. H(3) + S(24) H2(32) + S(134) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+5.7+6.7+7.2
Arrhenius(A=(5.67e+06,'cm^3/(mol*s)'), n=2.21, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs\H\Cs\O;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.45
S298 (cal/mol*K) = 6.30
G298 (kcal/mol) = -3.33
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); S(24), S(134); ! Exact match found for rate rule [C/H3/Cs\H\Cs\O;H_rad] ! Multiplied by reaction path degeneracy 3 H(3)+S(24)=H2(32)+S(134) 5.670e+06 2.210 7.500
385. H2(32) + S(135) H(3) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = 5.26
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); S(135), S(24); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+S(135)=H(3)+S(24) 3.840e-03 4.340 9.000
386. H(3) + C8H16(25) H2(32) + C8H15(136) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.72
G298 (kcal/mol) = -8.35
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(25), C8H15(136); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H16(25)=H2(32)+C8H15(136) 6.780e-01 4.340 3.800
387. H(3) + C8H16(25) H2(32) + C8H15(137) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.95
G298 (kcal/mol) = -8.42
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(25), C8H15(137); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H16(25)=H2(32)+C8H15(137) 6.780e-01 4.340 3.800
388. H(3) + C8H16(25) H2(32) + C8H15(138) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.1
Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.10
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = -18.60
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(25), C8H15(138); ! Exact match found for rate rule [C/H2/CdCs;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H16(25)=H2(32)+C8H15(138) 4.500e+04 2.670 3.480
389. H2(32) + C8H15(139) H(3) + C8H16(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = 5.26
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C8H15(139), C8H16(25); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C8H15(139)=H(3)+C8H16(25) 3.840e-03 4.340 9.000
390. H(3) + C8H16(25) H2(32) + C8H15(140) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.2+7.1+7.8
Arrhenius(A=(0.5214,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd;H_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -16.00
S298 (cal/mol*K) = 2.07
G298 (kcal/mol) = -16.62
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(25), C8H15(140); ! Exact match found for rate rule [C/H3/Cd;H_rad] ! Multiplied by reaction path degeneracy 6 H(3)+C8H16(25)=H2(32)+C8H15(140) 5.214e-01 4.340 2.600
391. H(3) + C8H16(25) H2(32) + C8H15(141) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.5+7.2
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 4.80
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(25), C8H15(141); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(3)+C8H16(25)=H2(32)+C8H15(141) 3.860e-01 4.340 6.300
392. H(3) + C8H16(26) H2(32) + C8H15(138) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.4+7.2+7.7
Arrhenius(A=(0.248,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs2Cd;H_rad]""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -1.25
G298 (kcal/mol) = -20.43
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(26), C8H15(138); ! Exact match found for rate rule [C/H/Cs2Cd;H_rad] H(3)+C8H16(26)=H2(32)+C8H15(138) 2.480e-01 4.340 0.100
393. H(3) + C8H16(26) H2(32) + C8H15(142) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.95
G298 (kcal/mol) = -8.42
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(26), C8H15(142); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H16(26)=H2(32)+C8H15(142) 6.780e-01 4.340 3.800
394. H(3) + C8H16(26) H2(32) + C8H15(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.1
Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -18.85
S298 (cal/mol*K) = 0.01
G298 (kcal/mol) = -18.86
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(26), C8H15(143); ! Exact match found for rate rule [C/H2/CdCs;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H16(26)=H2(32)+C8H15(143) 4.500e+04 2.670 3.480
395. H(3) + C8H16(26) H2(32) + C8H15(144) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+6.0+7.0+7.7
Arrhenius(A=(6180,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -3.10
S298 (cal/mol*K) = 7.54
G298 (kcal/mol) = -5.35
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(26), C8H15(144); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 6 H(3)+C8H16(26)=H2(32)+C8H15(144) 6.180e+03 3.240 7.100
396. H2(32) + C8H15(145) H(3) + C8H16(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = 5.26
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C8H15(145), C8H16(26); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C8H15(145)=H(3)+C8H16(26) 3.840e-03 4.340 9.000
397. H(3) + C8H16(26) H2(32) + C8H15(146) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.5+7.2
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 4.80
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(26), C8H15(146); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(3)+C8H16(26)=H2(32)+C8H15(146) 3.860e-01 4.340 6.300
398. H(3) + C8H16(26) H2(32) + C8H15(147) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.5+7.2
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 4.80
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(26), C8H15(147); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(3)+C8H16(26)=H2(32)+C8H15(147) 3.860e-01 4.340 6.300
399. H(3) + C8H16(27) H2(32) + C8H15(148) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.3+7.2+7.8
Arrhenius(A=(0.476,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;H_rad]""")
H298 (kcal/mol) = -7.70
S298 (cal/mol*K) = 7.68
G298 (kcal/mol) = -9.99
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(27), C8H15(148); ! Exact match found for rate rule [C/H/Cs3;H_rad] H(3)+C8H16(27)=H2(32)+C8H15(148) 4.760e-01 4.340 2.000
400. H(3) + C8H16(27) H2(32) + C8H15(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.1
Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -18.60
S298 (cal/mol*K) = 0.01
G298 (kcal/mol) = -18.61
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(27), C8H15(143); ! Exact match found for rate rule [C/H2/CdCs;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H16(27)=H2(32)+C8H15(143) 4.500e+04 2.670 3.480
401. H(3) + C8H16(27) H2(32) + C8H15(149) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.1
Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -18.60
S298 (cal/mol*K) = 0.01
G298 (kcal/mol) = -18.61
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(27), C8H15(149); ! Exact match found for rate rule [C/H2/CdCs;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H16(27)=H2(32)+C8H15(149) 4.500e+04 2.670 3.480
402. H2(32) + C8H15(150) H(3) + C8H16(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = 5.35
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C8H15(150), C8H16(27); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C8H15(150)=H(3)+C8H16(27) 3.840e-03 4.340 9.000
403. H(3) + C8H16(27) H2(32) + C8H15(151) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.7+6.7+7.4
Arrhenius(A=(3090,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.10
S298 (cal/mol*K) = 7.24
G298 (kcal/mol) = -5.26
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(27), C8H15(151); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 3 H(3)+C8H16(27)=H2(32)+C8H15(151) 3.090e+03 3.240 7.100
404. H(3) + C8H16(27) H2(32) + C8H15(152) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.5+7.2
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 4.80
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(27), C8H15(152); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(3)+C8H16(27)=H2(32)+C8H15(152) 3.860e-01 4.340 6.300
405. H(3) + C8H16(27) H2(32) + C8H15(153) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.5+7.2
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 4.80
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(27), C8H15(153); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(3)+C8H16(27)=H2(32)+C8H15(153) 3.860e-01 4.340 6.300
406. H(3) + C8H16(28) H2(32) + C8H15(154) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.3+7.2+7.8
Arrhenius(A=(0.476,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;H_rad]""")
H298 (kcal/mol) = -7.70
S298 (cal/mol*K) = 7.68
G298 (kcal/mol) = -9.99
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(28), C8H15(154); ! Exact match found for rate rule [C/H/Cs3;H_rad] H(3)+C8H16(28)=H2(32)+C8H15(154) 4.760e-01 4.340 2.000
407. H(3) + C8H16(28) H2(32) + C8H15(155) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = -8.21
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(28), C8H15(155); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H16(28)=H2(32)+C8H15(155) 6.780e-01 4.340 3.800
408. H(3) + C8H16(28) H2(32) + C8H15(149) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.1
Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.23
S298 (cal/mol*K) = 0.39
G298 (kcal/mol) = -19.35
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(28), C8H15(149); ! Exact match found for rate rule [C/H2/CdCs;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H16(28)=H2(32)+C8H15(149) 4.500e+04 2.670 3.480
409. H2(32) + C8H15(156) H(3) + C8H16(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = 5.35
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C8H15(156), C8H16(28); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C8H15(156)=H(3)+C8H16(28) 3.840e-03 4.340 9.000
410. H(3) + C8H16(28) H2(32) + C8H15(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+6.0+6.9+7.4
Arrhenius(A=(3360,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.00
S298 (cal/mol*K) = 2.07
G298 (kcal/mol) = -16.62
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(28), C8H15(157); ! Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;H_rad] ! Multiplied by reaction path degeneracy 3 H(3)+C8H16(28)=H2(32)+C8H15(157) 3.360e+03 3.140 4.290
411. H(3) + C8H16(28) H2(32) + C8H15(158) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.5+7.2
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 4.80
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(28), C8H15(158); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(3)+C8H16(28)=H2(32)+C8H15(158) 3.860e-01 4.340 6.300
412. H(3) + C8H16(28) H2(32) + C8H15(159) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.5+7.2
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 4.80
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(28), C8H15(159); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(3)+C8H16(28)=H2(32)+C8H15(159) 3.860e-01 4.340 6.300
413. H(3) + C8H16(29) H2(32) + C8H15(160) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.3+7.2+7.8
Arrhenius(A=(0.476,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;H_rad]""")
H298 (kcal/mol) = -7.70
S298 (cal/mol*K) = 7.68
G298 (kcal/mol) = -9.99
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(29), C8H15(160); ! Exact match found for rate rule [C/H/Cs3;H_rad] H(3)+C8H16(29)=H2(32)+C8H15(160) 4.760e-01 4.340 2.000
414. H(3) + C8H16(29) H2(32) + C8H15(161) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = -8.21
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(29), C8H15(161); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H16(29)=H2(32)+C8H15(161) 6.780e-01 4.340 3.800
415. H(3) + C8H16(29) H2(32) + C8H15(162) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.0+7.1+7.7
Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 8.72
G298 (kcal/mol) = -8.35
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(29), C8H15(162); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H16(29)=H2(32)+C8H15(162) 6.780e-01 4.340 3.800
416. H(3) + C8H16(29) H2(32) + C8H15(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.1
Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -18.94
S298 (cal/mol*K) = 1.23
G298 (kcal/mol) = -19.31
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(29), C8H15(157); ! Exact match found for rate rule [C/H2/CdCs;H_rad] ! Multiplied by reaction path degeneracy 2 H(3)+C8H16(29)=H2(32)+C8H15(157) 4.500e+04 2.670 3.480
417. H2(32) + C8H15(163) H(3) + C8H16(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.10
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = 5.35
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C8H15(163), C8H16(29); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(32)+C8H15(163)=H(3)+C8H16(29) 3.840e-03 4.340 9.000
418. H(3) + C8H16(29) H2(32) + C8H15(164) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.5+7.2
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 4.80
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(3), H2(32); C8H16(29), C8H15(164); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(3)+C8H16(29)=H2(32)+C8H15(164) 3.860e-01 4.340 6.300
419. H2(32) + C8H15(165) H(3) + C8H16(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.5+6.6+6.7
Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.00
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = -5.44
! Template reaction: H_Abstraction ! Flux pairs: H2(32), H(3); C8H15(165), C8H16(29); ! Estimated using template [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 H2(32)+C8H15(165)=H(3)+C8H16(29) 2.000e+00 3.520 -7.480
420. OH(2) + CH2(34) O(4) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.0+7.1+7.2
Arrhenius(A=(48062.5,'m^3/(mol*s)'), n=0.75, Ea=(-1.86188,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Xrad_H;Y_1centerbirad] for rate rule [OH_rad_H;CH2_triplet]""")
H298 (kcal/mol) = -7.74
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -6.05
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(4); CH2(34), CH3(5); ! Estimated using template [Xrad_H;Y_1centerbirad] for rate rule [OH_rad_H;CH2_triplet] OH(2)+CH2(34)=O(4)+CH3(5) 4.806e+10 0.750 -0.445
421. C8H18(7) + O(4) OH(2) + C8H17(35) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.3
Arrhenius(A=(157000,'cm^3/(mol*s)','*|/',2), n=2.5, Ea=(4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_atom_triplet]""")
H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = 9.30
G298 (kcal/mol) = -9.04
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(7), C8H17(35); ! Exact match found for rate rule [C/H/Cs3;O_atom_triplet] C8H18(7)+O(4)=OH(2)+C8H17(35) 1.570e+05 2.500 1.110
422. C8H18(7) + O(4) OH(2) + C8H17(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 9.88
G298 (kcal/mol) = -7.26
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(7), C8H17(36); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 C8H18(7)+O(4)=OH(2)+C8H17(36) 4.780e+04 2.710 2.110
423. C8H18(7) + O(4) OH(2) + C8H17(37) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.4+7.2+7.7
Arrhenius(A=(8550,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_atom_triplet] Multiplied by reaction path degeneracy 9""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 11.46
G298 (kcal/mol) = -5.08
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(7), C8H17(37); ! Exact match found for rate rule [C/H3/Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 9 C8H18(7)+O(4)=OH(2)+C8H17(37) 8.550e+03 3.050 3.123
424. C8H18(7) + O(4) OH(2) + C8H17(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+7.0+7.5
Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = -4.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(7), C8H17(38); ! Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 C8H18(7)+O(4)=OH(2)+C8H17(38) 5.700e+03 3.050 3.123
425. C8H18(8) + O(4) OH(2) + C8H17(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.3
Arrhenius(A=(157000,'cm^3/(mol*s)','*|/',2), n=2.5, Ea=(4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_atom_triplet]""")
H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = 10.68
G298 (kcal/mol) = -9.45
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(8), C8H17(39); ! Exact match found for rate rule [C/H/Cs3;O_atom_triplet] C8H18(8)+O(4)=OH(2)+C8H17(39) 1.570e+05 2.500 1.110
426. C8H18(8) + O(4) OH(2) + C8H17(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.3
Arrhenius(A=(157000,'cm^3/(mol*s)','*|/',2), n=2.5, Ea=(4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_atom_triplet]""")
H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = 9.30
G298 (kcal/mol) = -9.04
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(8), C8H17(40); ! Exact match found for rate rule [C/H/Cs3;O_atom_triplet] C8H18(8)+O(4)=OH(2)+C8H17(40) 1.570e+05 2.500 1.110
427. C8H18(8) + O(4) OH(2) + C8H17(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 9.88
G298 (kcal/mol) = -7.26
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(8), C8H17(41); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 C8H18(8)+O(4)=OH(2)+C8H17(41) 4.780e+04 2.710 2.110
428. C8H18(8) + O(4) OH(2) + C8H17(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 9.88
G298 (kcal/mol) = -7.26
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(8), C8H17(42); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 C8H18(8)+O(4)=OH(2)+C8H17(42) 4.780e+04 2.710 2.110
429. C8H18(8) + O(4) OH(2) + C8H17(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+7.0+7.5
Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = -4.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(8), C8H17(43); ! Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 C8H18(8)+O(4)=OH(2)+C8H17(43) 5.700e+03 3.050 3.123
430. C8H18(8) + O(4) OH(2) + C8H17(44) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.7+7.2
Arrhenius(A=(2850,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = -4.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(8), C8H17(44); ! Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 C8H18(8)+O(4)=OH(2)+C8H17(44) 2.850e+03 3.050 3.123
431. C8H18(8) + O(4) OH(2) + C8H17(45) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.9+5.8+6.4
Arrhenius(A=(5.1566e-07,'m^3/(mol*s)'), n=3.96, Ea=(13.8553,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 8.86
G298 (kcal/mol) = -4.30
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(8), C8H17(45); ! Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule ! [C/H3/Cs\H2\Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 C8H18(8)+O(4)=OH(2)+C8H17(45) 5.157e-01 3.960 3.312
432. O(4) + C8H18(9) OH(2) + C8H17(46) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.3
Arrhenius(A=(157000,'cm^3/(mol*s)','*|/',2), n=2.5, Ea=(4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_atom_triplet]""")
H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = 10.68
G298 (kcal/mol) = -9.45
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(9), C8H17(46); ! Exact match found for rate rule [C/H/Cs3;O_atom_triplet] O(4)+C8H18(9)=OH(2)+C8H17(46) 1.570e+05 2.500 1.110
433. O(4) + C8H18(9) OH(2) + C8H17(47) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 9.88
G298 (kcal/mol) = -7.26
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(9), C8H17(47); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H18(9)=OH(2)+C8H17(47) 4.780e+04 2.710 2.110
434. O(4) + C8H18(9) OH(2) + C8H17(48) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 10.34
G298 (kcal/mol) = -7.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(9), C8H17(48); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H18(9)=OH(2)+C8H17(48) 4.780e+04 2.710 2.110
435. O(4) + C8H18(9) OH(2) + C8H17(49) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 9.88
G298 (kcal/mol) = -7.26
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(9), C8H17(49); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H18(9)=OH(2)+C8H17(49) 4.780e+04 2.710 2.110
436. O(4) + C8H18(9) OH(2) + C8H17(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 10.57
G298 (kcal/mol) = -7.46
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(9), C8H17(50); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H18(9)=OH(2)+C8H17(50) 4.780e+04 2.710 2.110
437. O(4) + C8H18(9) OH(2) + C8H17(51) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.7+7.2
Arrhenius(A=(2850,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = -4.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(9), C8H17(51); ! Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+C8H18(9)=OH(2)+C8H17(51) 2.850e+03 3.050 3.123
438. O(4) + C8H18(9) OH(2) + C8H17(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.9+5.8+6.4
Arrhenius(A=(5.1566e-07,'m^3/(mol*s)'), n=3.96, Ea=(13.8553,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 8.86
G298 (kcal/mol) = -4.30
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(9), C8H17(52); ! Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule ! [C/H3/Cs\H2\Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+C8H18(9)=OH(2)+C8H17(52) 5.157e-01 3.960 3.312
439. O(4) + C8H18(9) OH(2) + C8H17(53) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.9+5.8+6.4
Arrhenius(A=(5.1566e-07,'m^3/(mol*s)'), n=3.96, Ea=(13.8553,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 8.86
G298 (kcal/mol) = -4.30
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18(9), C8H17(53); ! Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule ! [C/H3/Cs\H2\Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+C8H18(9)=OH(2)+C8H17(53) 5.157e-01 3.960 3.312
440. C5H12O(10) + O(4) OH(2) + C5H11O(54) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.1+6.9+7.4
Arrhenius(A=(169,'cm^3/(mol*s)'), n=3.43, Ea=(7.28016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\O;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.12
S298 (cal/mol*K) = 8.74
G298 (kcal/mol) = -5.73
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C5H12O(10), C5H11O(54); ! Exact match found for rate rule [C/H2/Cs/Cs\O;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 C5H12O(10)+O(4)=OH(2)+C5H11O(54) 1.690e+02 3.430 1.740
441. C5H12O(10) + O(4) OH(2) + C5H11O(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+7.0+7.5
Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = 0.27
S298 (cal/mol*K) = 7.46
G298 (kcal/mol) = -1.95
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C5H12O(10), C5H11O(55); ! Exact match found for rate rule [C/H3/Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 C5H12O(10)+O(4)=OH(2)+C5H11O(55) 5.700e+03 3.050 3.123
442. C5H12O(10) + O(4) OH(2) + C5H11O(56) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-05,'cm^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs|O;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 8.86
G298 (kcal/mol) = -4.30
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C5H12O(10), C5H11O(56); ! Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs|O;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 C5H12O(10)+O(4)=OH(2)+C5H11O(56) 9.330e-05 4.870 3.500
443. C5H12O(10) + O(4) OH(2) + C5H11O(57) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.0+6.3+6.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)','*|/',2.51), n=0, Ea=(19.623,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Exact match found for rate rule [O/H/NonDeC;O_atom_triplet]""")
H298 (kcal/mol) = 3.86
S298 (cal/mol*K) = 4.34
G298 (kcal/mol) = 2.56
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C5H12O(10), C5H11O(57); ! Exact match found for rate rule [O/H/NonDeC;O_atom_triplet] C5H12O(10)+O(4)=OH(2)+C5H11O(57) 1.000e+13 0.000 4.690
444. C6H14O(11) + O(4) OH(2) + C6H13O(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.3
Arrhenius(A=(157000,'cm^3/(mol*s)','*|/',2), n=2.5, Ea=(4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_atom_triplet]""")
H298 (kcal/mol) = -14.47
S298 (cal/mol*K) = 5.25
G298 (kcal/mol) = -16.04
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C6H14O(11), C6H13O(58); ! Exact match found for rate rule [C/H/Cs3;O_atom_triplet] C6H14O(11)+O(4)=OH(2)+C6H13O(58) 1.570e+05 2.500 1.110
445. C6H14O(11) + O(4) OH(2) + C6H13O(59) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.1+6.9+7.4
Arrhenius(A=(169,'cm^3/(mol*s)'), n=3.43, Ea=(7.28016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\Cs|O;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 9.88
G298 (kcal/mol) = -7.26
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C6H14O(11), C6H13O(59); ! Exact match found for rate rule [C/H2/Cs/Cs\Cs|O;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 C6H14O(11)+O(4)=OH(2)+C6H13O(59) 1.690e+02 3.430 1.740
446. C6H14O(11) + O(4) OH(2) + C6H13O(60) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 10.57
G298 (kcal/mol) = -7.46
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C6H14O(11), C6H13O(60); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 C6H14O(11)+O(4)=OH(2)+C6H13O(60) 4.780e+04 2.710 2.110
447. C6H14O(11) + O(4) OH(2) + C6H13O(61) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.4+6.9+7.2
Arrhenius(A=(145000,'cm^3/(mol*s)'), n=2.47, Ea=(3.68192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CsO;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.37
S298 (cal/mol*K) = 6.36
G298 (kcal/mol) = -9.27
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C6H14O(11), C6H13O(61); ! Estimated using an average for rate rule [C/H2/CsO;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 C6H14O(11)+O(4)=OH(2)+C6H13O(61) 1.450e+05 2.470 0.880
448. C6H14O(11) + O(4) OH(2) + C6H13O(62) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.9+5.8+6.4
Arrhenius(A=(5.1566e-07,'m^3/(mol*s)'), n=3.96, Ea=(13.8553,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H\Cs\Cs|O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H\Cs\Cs|O;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = -4.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C6H14O(11), C6H13O(62); ! Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H\Cs\Cs|O;Y_rad_birad_trirad_quadrad] for rate rule ! [C/H3/Cs\H\Cs\Cs|O;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 C6H14O(11)+O(4)=OH(2)+C6H13O(62) 5.157e-01 3.960 3.312
449. C6H14O(11) + O(4) OH(2) + C6H13O(63) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.9+5.8+6.4
Arrhenius(A=(5.1566e-07,'m^3/(mol*s)'), n=3.96, Ea=(13.8553,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 8.86
G298 (kcal/mol) = -4.30
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C6H14O(11), C6H13O(63); ! Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule ! [C/H3/Cs\H2\Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 C6H14O(11)+O(4)=OH(2)+C6H13O(63) 5.157e-01 3.960 3.312
450. C6H14O(11) + O(4) OH(2) + C6H13O(64) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.0+6.3+6.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)','*|/',2.51), n=0, Ea=(19.623,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Exact match found for rate rule [O/H/NonDeC;O_atom_triplet]""")
H298 (kcal/mol) = 3.09
S298 (cal/mol*K) = 6.35
G298 (kcal/mol) = 1.20
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C6H14O(11), C6H13O(64); ! Exact match found for rate rule [O/H/NonDeC;O_atom_triplet] C6H14O(11)+O(4)=OH(2)+C6H13O(64) 1.000e+13 0.000 4.690
451. C9H18(12) + O(4) OH(2) + C9H17(65) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.6+5.5+6.1
Arrhenius(A=(1.06772e-08,'m^3/(mol*s)'), n=4.34, Ea=(8.5717,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H/Cs2Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2Cd;O_atom_triplet]""")
H298 (kcal/mol) = -19.36
S298 (cal/mol*K) = 1.75
G298 (kcal/mol) = -19.88
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C9H18(12), C9H17(65); ! Estimated using template [C/H/Cs2Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2Cd;O_atom_triplet] C9H18(12)+O(4)=OH(2)+C9H17(65) 1.068e-02 4.340 2.049
452. C9H18(12) + O(4) OH(2) + C9H17(66) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 9.88
G298 (kcal/mol) = -7.26
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C9H18(12), C9H17(66); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 C9H18(12)+O(4)=OH(2)+C9H17(66) 4.780e+04 2.710 2.110
453. C9H18(12) + O(4) OH(2) + C9H17(67) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 10.57
G298 (kcal/mol) = -7.46
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C9H18(12), C9H17(67); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 C9H18(12)+O(4)=OH(2)+C9H17(67) 4.780e+04 2.710 2.110
454. C9H18(12) + O(4) OH(2) + C9H17(68) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.7+7.2
Arrhenius(A=(2850,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = -4.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C9H18(12), C9H17(68); ! Exact match found for rate rule [C/H3/Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 C9H18(12)+O(4)=OH(2)+C9H17(68) 2.850e+03 3.050 3.123
455. C9H18(12) + O(4) OH(2) + C9H17(69) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.9+5.8+6.4
Arrhenius(A=(5.1566e-07,'m^3/(mol*s)'), n=3.96, Ea=(13.8553,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 8.86
G298 (kcal/mol) = -4.30
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C9H18(12), C9H17(69); ! Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule ! [C/H3/Cs\H2\Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 C9H18(12)+O(4)=OH(2)+C9H17(69) 5.157e-01 3.960 3.312
456. C9H18(12) + O(4) OH(2) + C9H17(70) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.8+6.7+7.2
Arrhenius(A=(0.00496933,'m^3/(mol*s)'), n=3.00912, Ea=(17.2293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 3.69
G298 (kcal/mol) = -15.66
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C9H18(12), C9H17(70); ! Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 C9H18(12)+O(4)=OH(2)+C9H17(70) 4.969e+03 3.009 4.118
457. C9H18(12) + O(4) OH(2) + C9H17(71) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+5.9+6.3
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet]""")
H298 (kcal/mol) = 6.24
S298 (cal/mol*K) = 7.25
G298 (kcal/mol) = 4.08
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C9H18(12), C9H17(71); ! Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet] C9H18(12)+O(4)=OH(2)+C9H17(71) 6.020e+10 0.700 7.630
458. O(4) + C6H12(13) OH(2) + C6H11(72) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.3
Arrhenius(A=(157000,'cm^3/(mol*s)','*|/',2), n=2.5, Ea=(4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H/Cs3;O_atom_triplet] for rate rule [C/H/Cs3_5ring;O_atom_triplet]""")
H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = 10.68
G298 (kcal/mol) = -9.45
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C6H12(13), C6H11(72); ! Estimated using template [C/H/Cs3;O_atom_triplet] for rate rule [C/H/Cs3_5ring;O_atom_triplet] O(4)+C6H12(13)=OH(2)+C6H11(72) 1.570e+05 2.500 1.110
459. O(4) + C6H12(13) OH(2) + C6H11(73) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.6+7.3+7.7
Arrhenius(A=(95600,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;O_atom_triplet] for rate rule [C/H2/NonDeC_5ring;O_atom_triplet] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 9.88
G298 (kcal/mol) = -7.26
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C6H12(13), C6H11(73); ! Estimated using template [C/H2/NonDeC;O_atom_triplet] for rate rule [C/H2/NonDeC_5ring;O_atom_triplet] ! Multiplied by reaction path degeneracy 4 O(4)+C6H12(13)=OH(2)+C6H11(73) 9.560e+04 2.710 2.110
460. O(4) + C6H12(13) OH(2) + C6H11(74) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.6+7.3+7.7
Arrhenius(A=(95600,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;O_atom_triplet] for rate rule [C/H2/NonDeC_5ring;O_atom_triplet] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -6.36
S298 (cal/mol*K) = 10.34
G298 (kcal/mol) = -9.44
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C6H12(13), C6H11(74); ! Estimated using template [C/H2/NonDeC;O_atom_triplet] for rate rule [C/H2/NonDeC_5ring;O_atom_triplet] ! Multiplied by reaction path degeneracy 4 O(4)+C6H12(13)=OH(2)+C6H11(74) 9.560e+04 2.710 2.110
461. O(4) + C6H12(13) OH(2) + C6H11(75) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.7+7.2
Arrhenius(A=(2850,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = -4.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C6H12(13), C6H11(75); ! Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+C6H12(13)=OH(2)+C6H11(75) 2.850e+03 3.050 3.123
462. O(4) + C10H16(14) OH(2) + C10H15(76) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.8+5.6
Arrhenius(A=(6.91991e-09,'m^3/(mol*s)'), n=4.34698, Ea=(24.4585,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.20
S298 (cal/mol*K) = 2.87
G298 (kcal/mol) = -18.06
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C10H16(14), C10H15(76); ! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C10H16(14)=OH(2)+C10H15(76) 6.920e-03 4.347 5.846
463. O(4) + C10H16(14) OH(2) + C10H15(77) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.8+5.6
Arrhenius(A=(6.91991e-09,'m^3/(mol*s)'), n=4.34698, Ea=(24.4585,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -25.40
S298 (cal/mol*K) = 3.88
G298 (kcal/mol) = -26.56
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C10H16(14), C10H15(77); ! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C10H16(14)=OH(2)+C10H15(77) 6.920e-03 4.347 5.846
464. O(4) + C10H16(14) OH(2) + C10H15(78) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.7+5.7+6.3
Arrhenius(A=(3.00391e-07,'m^3/(mol*s)'), n=4.01317, Ea=(15.9759,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\Cs_Cd\H2;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\Cs_Cd\H2;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 3.69
G298 (kcal/mol) = -15.66
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C10H16(14), C10H15(78); ! Estimated using template [C/H3/Cd\Cs_Cd\H2;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\Cs_Cd\H2;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+C10H16(14)=OH(2)+C10H15(78) 3.004e-01 4.013 3.818
465. O(4) + C10H16(14) OH(2) + C10H15(79) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.5+6.4+6.9
Arrhenius(A=(0.00248466,'m^3/(mol*s)'), n=3.00912, Ea=(17.2293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 3.69
G298 (kcal/mol) = -15.66
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C10H16(14), C10H15(79); ! Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+C10H16(14)=OH(2)+C10H15(79) 2.485e+03 3.009 4.118
466. O(4) + C10H16(14) OH(2) + C10H15(80) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+5.9+6.3
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet]""")
H298 (kcal/mol) = 6.24
S298 (cal/mol*K) = 7.25
G298 (kcal/mol) = 4.08
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C10H16(14), C10H15(80); ! Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet] O(4)+C10H16(14)=OH(2)+C10H15(80) 6.020e+10 0.700 7.630
467. O(4) + C10H16(14) OH(2) + C10H15(81) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.2+5.3+6.0
Arrhenius(A=(0.0401182,'m^3/(mol*s)'), n=2.52, Ea=(36.9859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_sec;O_atom_triplet] + [Cd/H/Cd;Y_rad_birad_trirad_quadrad] for rate rule [Cd/H/Cd;O_atom_triplet]""")
H298 (kcal/mol) = -2.96
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = -4.80
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C10H16(14), C10H15(81); ! Estimated using average of templates [Cd_sec;O_atom_triplet] + [Cd/H/Cd;Y_rad_birad_trirad_quadrad] for rate rule [Cd/H/Cd;O_atom_triplet] O(4)+C10H16(14)=OH(2)+C10H15(81) 4.012e+04 2.520 8.840
468. OH(2) + C10H15(82) O(4) + C10H16(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+4.9+5.4+5.8
Arrhenius(A=(4.69876e-07,'m^3/(mol*s)'), n=3.64156, Ea=(-5.9371,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_pri_rad] for rate rule [OH_rad_H;Cd_Cd\Cs2_pri_rad]""")
H298 (kcal/mol) = -8.44
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -6.40
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(4); C10H15(82), C10H16(14); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_pri_rad] for rate rule [OH_rad_H;Cd_Cd\Cs2_pri_rad] OH(2)+C10H15(82)=O(4)+C10H16(14) 4.699e-01 3.642 -1.419
469. OH(2) + C10H15(83) O(4) + C10H16(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+4.9+5.4+5.8
Arrhenius(A=(4.69876e-07,'m^3/(mol*s)'), n=3.64156, Ea=(-5.9371,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_pri_rad] for rate rule [OH_rad_H;Cd_pri_rad]""")
H298 (kcal/mol) = -8.44
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -6.40
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(4); C10H15(83), C10H16(14); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_pri_rad] for rate rule [OH_rad_H;Cd_pri_rad] OH(2)+C10H15(83)=O(4)+C10H16(14) 4.699e-01 3.642 -1.419
470. O(4) + Xylene(15) OH(2) + C8H9(84) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.9+5.9+6.5
Arrhenius(A=(0.0896104,'m^3/(mol*s)'), n=2.55833, Ea=(33.1789,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/Cb;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cb;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -14.26
S298 (cal/mol*K) = 2.88
G298 (kcal/mol) = -15.12
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); Xylene(15), C8H9(84); ! Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/Cb;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cb;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 O(4)+Xylene(15)=OH(2)+C8H9(84) 8.961e+04 2.558 7.930
471. OH(2) + C8H9(85) O(4) + Xylene(15) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.7+6.2+6.6
Arrhenius(A=(1719.29,'m^3/(mol*s)'), n=1.18, Ea=(21.2437,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Xrad_H;Y_rad] for rate rule [OH_rad_H;Cb_rad]""")
H298 (kcal/mol) = -10.24
S298 (cal/mol*K) = -8.30
G298 (kcal/mol) = -7.76
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(4); C8H9(85), Xylene(15); ! Estimated using template [Xrad_H;Y_rad] for rate rule [OH_rad_H;Cb_rad] OH(2)+C8H9(85)=O(4)+Xylene(15) 1.719e+09 1.180 5.077
472. O(4) + C9H18O(16) OH(2) + C9H17O(86) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.8+7.3+7.6
Arrhenius(A=(314000,'cm^3/(mol*s)','*|/',2), n=2.5, Ea=(4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = 10.68
G298 (kcal/mol) = -9.45
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C9H18O(16), C9H17O(86); ! Exact match found for rate rule [C/H/Cs3;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C9H18O(16)=OH(2)+C9H17O(86) 3.140e+05 2.500 1.110
473. O(4) + C9H18O(16) OH(2) + C9H17O(87) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.6+4.5+5.1
Arrhenius(A=(5.95631e-09,'m^3/(mol*s)'), n=4.11667, Ea=(9.69433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/COCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/COCs;O_atom_triplet] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -13.77
S298 (cal/mol*K) = 5.78
G298 (kcal/mol) = -15.49
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C9H18O(16), C9H17O(87); ! Estimated using template [C/H2/COCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/COCs;O_atom_triplet] ! Multiplied by reaction path degeneracy 4 O(4)+C9H18O(16)=OH(2)+C9H17O(87) 5.956e-03 4.117 2.317
474. O(4) + C9H18O(16) OH(2) + C9H17O(88) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.5+7.3+7.8
Arrhenius(A=(11400,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 10.53
G298 (kcal/mol) = -4.80
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C9H18O(16), C9H17O(88); ! Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] ! Multiplied by reaction path degeneracy 12 O(4)+C9H18O(16)=OH(2)+C9H17O(88) 1.140e+04 3.050 3.123
475. O(4) + C8H16O(17) OH(2) + C8H15O(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.3
Arrhenius(A=(157000,'cm^3/(mol*s)','*|/',2), n=2.5, Ea=(4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_atom_triplet]""")
H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = 9.30
G298 (kcal/mol) = -9.04
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16O(17), C8H15O(89); ! Exact match found for rate rule [C/H/Cs3;O_atom_triplet] O(4)+C8H16O(17)=OH(2)+C8H15O(89) 1.570e+05 2.500 1.110
476. O(4) + C8H16O(17) OH(2) + C8H15O(90) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.4+6.8+7.1
Arrhenius(A=(0.3199,'m^3/(mol*s)'), n=2.27, Ea=(-2.09828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H/Cs2CO;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2CO;O_atom_triplet]""")
H298 (kcal/mol) = -17.24
S298 (cal/mol*K) = 4.57
G298 (kcal/mol) = -18.60
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16O(17), C8H15O(90); ! Estimated using template [C/H/Cs2CO;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2CO;O_atom_triplet] O(4)+C8H16O(17)=OH(2)+C8H15O(90) 3.199e+05 2.270 -0.501
477. O(4) + C8H16O(17) OH(2) + C8H15O(91) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.12
S298 (cal/mol*K) = 8.74
G298 (kcal/mol) = -5.73
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16O(17), C8H15O(91); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H16O(17)=OH(2)+C8H15O(91) 4.780e+04 2.710 2.110
478. O(4) + C8H16O(17) OH(2) + C8H15O(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+7.0+7.5
Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = -4.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16O(17), C8H15O(92); ! Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 O(4)+C8H16O(17)=OH(2)+C8H15O(92) 5.700e+03 3.050 3.123
479. O(4) + C8H16O(17) OH(2) + C8H15O(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.7+7.2
Arrhenius(A=(2850,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -0.11
S298 (cal/mol*K) = 8.33
G298 (kcal/mol) = -2.59
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16O(17), C8H15O(93); ! Exact match found for rate rule [C/H3/Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+C8H16O(17)=OH(2)+C8H15O(93) 2.850e+03 3.050 3.123
480. O(4) + C8H16O(17) OH(2) + C8H15O(94) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.5+7.0+7.4
Arrhenius(A=(4.82595,'m^3/(mol*s)'), n=2.10833, Ea=(10.4203,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/CO;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/CO;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -11.97
S298 (cal/mol*K) = 4.58
G298 (kcal/mol) = -13.34
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16O(17), C8H15O(94); ! Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/CO;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/CO;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+C8H16O(17)=OH(2)+C8H15O(94) 4.826e+06 2.108 2.491
481. O(4) + S(18) OH(2) + S(95) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.6+6.2+6.6
Arrhenius(A=(0.00793757,'m^3/(mol*s)'), n=2.7175, Ea=(9.31986,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H/NonDe;O_atom_triplet] + [C/H/Cs2O;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2O;O_atom_triplet]""")
H298 (kcal/mol) = -7.26
S298 (cal/mol*K) = 9.15
G298 (kcal/mol) = -9.99
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(18), S(95); ! Estimated using average of templates [C/H/NonDe;O_atom_triplet] + [C/H/Cs2O;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2O;O_atom_triplet] O(4)+S(18)=OH(2)+S(95) 7.938e+03 2.717 2.228
482. O(4) + S(18) OH(2) + S(96) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.4+6.9+7.2
Arrhenius(A=(145000,'cm^3/(mol*s)'), n=2.47, Ea=(3.68192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CsO;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.35
S298 (cal/mol*K) = 5.77
G298 (kcal/mol) = -9.07
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(18), S(96); ! Estimated using an average for rate rule [C/H2/CsO;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+S(18)=OH(2)+S(96) 1.450e+05 2.470 0.880
483. O(4) + S(18) OH(2) + S(97) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.4+6.9+7.2
Arrhenius(A=(145000,'cm^3/(mol*s)'), n=2.47, Ea=(3.68192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CsO;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.37
S298 (cal/mol*K) = 6.36
G298 (kcal/mol) = -9.27
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(18), S(97); ! Estimated using an average for rate rule [C/H2/CsO;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+S(18)=OH(2)+S(97) 1.450e+05 2.470 0.880
484. O(4) + S(18) OH(2) + S(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.4+7.2+7.7
Arrhenius(A=(8550,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_atom_triplet] Multiplied by reaction path degeneracy 9""")
H298 (kcal/mol) = -0.01
S298 (cal/mol*K) = 10.10
G298 (kcal/mol) = -3.02
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(18), S(98); ! Exact match found for rate rule [C/H3/Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 9 O(4)+S(18)=OH(2)+S(98) 8.550e+03 3.050 3.123
485. O(4) + S(18) OH(2) + S(99) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.4+7.2+7.7
Arrhenius(A=(8550,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_atom_triplet] Multiplied by reaction path degeneracy 9""")
H298 (kcal/mol) = -0.01
S298 (cal/mol*K) = 10.10
G298 (kcal/mol) = -3.02
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(18), S(99); ! Exact match found for rate rule [C/H3/Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 9 O(4)+S(18)=OH(2)+S(99) 8.550e+03 3.050 3.123
486. O(4) + S(18) OH(2) + S(100) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.0+6.3+6.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)','*|/',2.51), n=0, Ea=(19.623,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Exact match found for rate rule [O/H/NonDeC;O_atom_triplet]""")
H298 (kcal/mol) = 3.09
S298 (cal/mol*K) = 6.35
G298 (kcal/mol) = 1.20
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(18), S(100); ! Exact match found for rate rule [O/H/NonDeC;O_atom_triplet] O(4)+S(18)=OH(2)+S(100) 1.000e+13 0.000 4.690
487. O(4) + C8H18O(19) OH(2) + S(101) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.6+6.2+6.6
Arrhenius(A=(0.00793757,'m^3/(mol*s)'), n=2.7175, Ea=(9.31986,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H/NonDe;O_atom_triplet] + [C/H/Cs2O;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2O;O_atom_triplet]""")
H298 (kcal/mol) = -7.26
S298 (cal/mol*K) = 7.77
G298 (kcal/mol) = -9.58
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18O(19), S(101); ! Estimated using average of templates [C/H/NonDe;O_atom_triplet] + [C/H/Cs2O;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2O;O_atom_triplet] O(4)+C8H18O(19)=OH(2)+S(101) 7.938e+03 2.717 2.228
488. O(4) + C8H18O(19) OH(2) + S(102) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.6+6.2+6.6
Arrhenius(A=(0.00793757,'m^3/(mol*s)'), n=2.7175, Ea=(9.31986,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H/NonDe;O_atom_triplet] + [C/H/Cs2O;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2O;O_atom_triplet]""")
H298 (kcal/mol) = -7.26
S298 (cal/mol*K) = 7.77
G298 (kcal/mol) = -9.58
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18O(19), S(102); ! Estimated using average of templates [C/H/NonDe;O_atom_triplet] + [C/H/Cs2O;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2O;O_atom_triplet] O(4)+C8H18O(19)=OH(2)+S(102) 7.938e+03 2.717 2.228
489. O(4) + C8H18O(19) OH(2) + S(103) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.4+7.2+7.7
Arrhenius(A=(338,'cm^3/(mol*s)'), n=3.43, Ea=(7.28016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\O;O_atom_triplet] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -3.12
S298 (cal/mol*K) = 8.74
G298 (kcal/mol) = -5.73
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18O(19), S(103); ! Exact match found for rate rule [C/H2/Cs/Cs\O;O_atom_triplet] ! Multiplied by reaction path degeneracy 4 O(4)+C8H18O(19)=OH(2)+S(103) 3.380e+02 3.430 1.740
490. O(4) + C8H18O(19) OH(2) + S(104) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.3+6.3+6.9
Arrhenius(A=(0.00568648,'m^3/(mol*s)'), n=2.9775, Ea=(25.9366,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H\Cs\O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H\Cs\O;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -0.01
S298 (cal/mol*K) = 7.92
G298 (kcal/mol) = -2.37
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18O(19), S(104); ! Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H\Cs\O;Y_rad_birad_trirad_quadrad] for rate rule ! [C/H3/Cs\H\Cs\O;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 O(4)+C8H18O(19)=OH(2)+S(104) 5.686e+03 2.978 6.199
491. O(4) + C8H18O(19) OH(2) + S(105) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(0.0001866,'cm^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs|O;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 8.86
G298 (kcal/mol) = -4.30
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H18O(19), S(105); ! Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs|O;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 O(4)+C8H18O(19)=OH(2)+S(105) 1.866e-04 4.870 3.500
492. O(4) + C10H16(20) OH(2) + S(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.3
Arrhenius(A=(157000,'cm^3/(mol*s)','*|/',2), n=2.5, Ea=(4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_atom_triplet]""")
H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = 10.68
G298 (kcal/mol) = -9.45
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C10H16(20), S(106); ! Exact match found for rate rule [C/H/Cs3;O_atom_triplet] O(4)+C10H16(20)=OH(2)+S(106) 1.570e+05 2.500 1.110
493. O(4) + C10H16(20) OH(2) + S(107) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.6+5.5+6.1
Arrhenius(A=(1.06772e-08,'m^3/(mol*s)'), n=4.34, Ea=(8.5717,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H/Cs2Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2Cd;O_atom_triplet]""")
H298 (kcal/mol) = -19.36
S298 (cal/mol*K) = 1.75
G298 (kcal/mol) = -19.88
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C10H16(20), S(107); ! Estimated using template [C/H/Cs2Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2Cd;O_atom_triplet] O(4)+C10H16(20)=OH(2)+S(107) 1.068e-02 4.340 2.049
494. O(4) + C10H16(20) OH(2) + S(108) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.86
S298 (cal/mol*K) = 9.95
G298 (kcal/mol) = -8.83
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C10H16(20), S(108); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C10H16(20)=OH(2)+S(108) 4.780e+04 2.710 2.110
495. O(4) + C10H16(20) OH(2) + S(109) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.8+5.6
Arrhenius(A=(6.91991e-09,'m^3/(mol*s)'), n=4.34698, Ea=(24.4585,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.83
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = -18.11
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C10H16(20), S(109); ! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C10H16(20)=OH(2)+S(109) 6.920e-03 4.347 5.846
496. O(4) + C10H16(20) OH(2) + S(110) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+7.0+7.5
Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 9.28
G298 (kcal/mol) = -4.43
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C10H16(20), S(110); ! Exact match found for rate rule [C/H3/Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 O(4)+C10H16(20)=OH(2)+S(110) 5.700e+03 3.050 3.123
497. O(4) + C10H16(20) OH(2) + S(111) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.5+6.4+6.9
Arrhenius(A=(0.00248466,'m^3/(mol*s)'), n=3.00912, Ea=(17.2293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 3.69
G298 (kcal/mol) = -15.66
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C10H16(20), S(111); ! Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+C10H16(20)=OH(2)+S(111) 2.485e+03 3.009 4.118
498. O(4) + C10H16(20) OH(2) + S(112) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+5.9+6.3
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet]""")
H298 (kcal/mol) = 6.24
S298 (cal/mol*K) = 7.25
G298 (kcal/mol) = 4.08
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C10H16(20), S(112); ! Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet] O(4)+C10H16(20)=OH(2)+S(112) 6.020e+10 0.700 7.630
499. O(4) + S(21) OH(2) + S(113) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.3
Arrhenius(A=(157000,'cm^3/(mol*s)','*|/',2), n=2.5, Ea=(4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H/Cs3;O_atom_triplet] for rate rule [C/H/Cs2/Cs\Cs|O;O_atom_triplet]""")
H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = 9.30
G298 (kcal/mol) = -9.04
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(21), S(113); ! Estimated using template [C/H/Cs3;O_atom_triplet] for rate rule [C/H/Cs2/Cs\Cs|O;O_atom_triplet] O(4)+S(21)=OH(2)+S(113) 1.570e+05 2.500 1.110
500. O(4) + S(21) OH(2) + S(114) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.1+6.9+7.4
Arrhenius(A=(169,'cm^3/(mol*s)'), n=3.43, Ea=(7.28016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\O;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.12
S298 (cal/mol*K) = 8.74
G298 (kcal/mol) = -5.73
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(21), S(114); ! Exact match found for rate rule [C/H2/Cs/Cs\O;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+S(21)=OH(2)+S(114) 1.690e+02 3.430 1.740
501. O(4) + S(21) OH(2) + S(115) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.4+6.9+7.2
Arrhenius(A=(145000,'cm^3/(mol*s)'), n=2.47, Ea=(3.68192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CsO;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = 6.42
G298 (kcal/mol) = -5.98
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(21), S(115); ! Estimated using an average for rate rule [C/H2/CsO;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+S(21)=OH(2)+S(115) 1.450e+05 2.470 0.880
502. O(4) + S(21) OH(2) + S(116) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+7.0+7.5
Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = -4.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(21), S(116); ! Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 O(4)+S(21)=OH(2)+S(116) 5.700e+03 3.050 3.123
503. O(4) + S(21) OH(2) + S(117) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.5+7.0+7.4
Arrhenius(A=(4.82595,'m^3/(mol*s)'), n=2.10833, Ea=(10.4203,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/CO;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/CO;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = 0.01
S298 (cal/mol*K) = 7.70
G298 (kcal/mol) = -2.29
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(21), S(117); ! Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/CO;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/CO;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+S(21)=OH(2)+S(117) 4.826e+06 2.108 2.491
504. O(4) + S(22) OH(2) + S(118) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.4+6.8+7.1
Arrhenius(A=(0.3199,'m^3/(mol*s)'), n=2.27, Ea=(-2.09828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H/Cs2CO;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2CO;O_atom_triplet]""")
H298 (kcal/mol) = -14.47
S298 (cal/mol*K) = 3.87
G298 (kcal/mol) = -15.63
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(22), S(118); ! Estimated using template [C/H/Cs2CO;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2CO;O_atom_triplet] O(4)+S(22)=OH(2)+S(118) 3.199e+05 2.270 -0.501
505. O(4) + S(22) OH(2) + S(119) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.4+6.9+7.2
Arrhenius(A=(145000,'cm^3/(mol*s)'), n=2.47, Ea=(3.68192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CsO;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = 6.42
G298 (kcal/mol) = -5.98
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(22), S(119); ! Estimated using an average for rate rule [C/H2/CsO;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+S(22)=OH(2)+S(119) 1.450e+05 2.470 0.880
506. O(4) + S(22) OH(2) + S(120) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+7.0+7.5
Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -0.11
S298 (cal/mol*K) = 8.33
G298 (kcal/mol) = -2.59
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(22), S(120); ! Exact match found for rate rule [C/H3/Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 O(4)+S(22)=OH(2)+S(120) 5.700e+03 3.050 3.123
507. O(4) + S(22) OH(2) + S(121) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.7+7.2
Arrhenius(A=(2850,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\H2\O;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = 0.01
S298 (cal/mol*K) = 7.70
G298 (kcal/mol) = -2.29
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(22), S(121); ! Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\H2\O;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+S(22)=OH(2)+S(121) 2.850e+03 3.050 3.123
508. O(4) + C6H8O(23) OH(2) + C6H7O(122) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.8+5.6
Arrhenius(A=(6.91991e-09,'m^3/(mol*s)'), n=4.34698, Ea=(24.4585,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.22
S298 (cal/mol*K) = -2.77
G298 (kcal/mol) = -18.40
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C6H8O(23), C6H7O(122); ! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C6H8O(23)=OH(2)+C6H7O(122) 6.920e-03 4.347 5.846
509. O(4) + C6H8O(23) OH(2) + C6H7O(123) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.3+4.2+4.8
Arrhenius(A=(2.97816e-09,'m^3/(mol*s)'), n=4.11667, Ea=(9.69433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/COCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/COCs;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.01
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -17.22
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C6H8O(23), C6H7O(123); ! Estimated using template [C/H2/COCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/COCs;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C6H8O(23)=OH(2)+C6H7O(123) 2.978e-03 4.117 2.317
510. O(4) + C6H8O(23) OH(2) + C6H7O(124) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.5+6.4+6.9
Arrhenius(A=(0.00248466,'m^3/(mol*s)'), n=3.00912, Ea=(17.2293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -13.37
S298 (cal/mol*K) = 2.30
G298 (kcal/mol) = -14.06
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C6H8O(23), C6H7O(124); ! Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+C6H8O(23)=OH(2)+C6H7O(124) 2.485e+03 3.009 4.118
511. O(4) + C6H8O(23) OH(2) + C6H7O(125) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.5+5.4+5.9
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(45.7604,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet]""")
H298 (kcal/mol) = 10.94
S298 (cal/mol*K) = 7.25
G298 (kcal/mol) = 8.78
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C6H8O(23), C6H7O(125); ! Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet] O(4)+C6H8O(23)=OH(2)+C6H7O(125) 6.020e+10 0.700 10.937
512. O(4) + S(24) OH(2) + S(126) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.6+6.2+6.6
Arrhenius(A=(0.00793757,'m^3/(mol*s)'), n=2.7175, Ea=(9.31986,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H/NonDe;O_atom_triplet] + [C/H/Cs2O;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2O;O_atom_triplet]""")
H298 (kcal/mol) = -7.26
S298 (cal/mol*K) = 9.15
G298 (kcal/mol) = -9.99
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(24), S(126); ! Estimated using average of templates [C/H/NonDe;O_atom_triplet] + [C/H/Cs2O;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2O;O_atom_triplet] O(4)+S(24)=OH(2)+S(126) 7.938e+03 2.717 2.228
513. O(4) + S(24) OH(2) + S(127) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.6+6.2+6.6
Arrhenius(A=(0.00793757,'m^3/(mol*s)'), n=2.7175, Ea=(9.31986,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H/NonDe;O_atom_triplet] + [C/H/Cs2O;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2O;O_atom_triplet]""")
H298 (kcal/mol) = -7.26
S298 (cal/mol*K) = 9.15
G298 (kcal/mol) = -9.99
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(24), S(127); ! Estimated using average of templates [C/H/NonDe;O_atom_triplet] + [C/H/Cs2O;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2O;O_atom_triplet] O(4)+S(24)=OH(2)+S(127) 7.938e+03 2.717 2.228
514. O(4) + S(24) OH(2) + S(128) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.1+6.9+7.4
Arrhenius(A=(169,'cm^3/(mol*s)'), n=3.43, Ea=(7.28016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\O;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.12
S298 (cal/mol*K) = 8.74
G298 (kcal/mol) = -5.73
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(24), S(128); ! Exact match found for rate rule [C/H2/Cs/Cs\O;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+S(24)=OH(2)+S(128) 1.690e+02 3.430 1.740
515. O(4) + S(24) OH(2) + S(129) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.1+6.9+7.4
Arrhenius(A=(169,'cm^3/(mol*s)'), n=3.43, Ea=(7.28016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\O;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.12
S298 (cal/mol*K) = 8.74
G298 (kcal/mol) = -5.73
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(24), S(129); ! Exact match found for rate rule [C/H2/Cs/Cs\O;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+S(24)=OH(2)+S(129) 1.690e+02 3.430 1.740
516. O(4) + S(24) OH(2) + S(130) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.1+6.9+7.4
Arrhenius(A=(169,'cm^3/(mol*s)'), n=3.43, Ea=(7.28016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\O;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.12
S298 (cal/mol*K) = 8.74
G298 (kcal/mol) = -5.73
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(24), S(130); ! Exact match found for rate rule [C/H2/Cs/Cs\O;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+S(24)=OH(2)+S(130) 1.690e+02 3.430 1.740
517. O(4) + S(24) OH(2) + S(131) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 10.34
G298 (kcal/mol) = -7.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(24), S(131); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+S(24)=OH(2)+S(131) 4.780e+04 2.710 2.110
518. O(4) + S(24) OH(2) + S(132) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.1+6.9+7.4
Arrhenius(A=(169,'cm^3/(mol*s)'), n=3.43, Ea=(7.28016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/Cs/Cs\Cs|O;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 10.34
G298 (kcal/mol) = -7.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(24), S(132); ! Exact match found for rate rule [C/H2/Cs/Cs\Cs|O;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+S(24)=OH(2)+S(132) 1.690e+02 3.430 1.740
519. O(4) + S(24) OH(2) + S(133) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 10.57
G298 (kcal/mol) = -7.46
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(24), S(133); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+S(24)=OH(2)+S(133) 4.780e+04 2.710 2.110
520. O(4) + S(24) OH(2) + S(134) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+5.0+6.0+6.6
Arrhenius(A=(0.00284324,'m^3/(mol*s)'), n=2.9775, Ea=(25.9366,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H\Cs\O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H\Cs\O;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -0.01
S298 (cal/mol*K) = 7.92
G298 (kcal/mol) = -2.37
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(24), S(134); ! Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H\Cs\O;Y_rad_birad_trirad_quadrad] for rate rule ! [C/H3/Cs\H\Cs\O;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+S(24)=OH(2)+S(134) 2.843e+03 2.978 6.199
521. O(4) + S(24) OH(2) + S(135) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.9+5.8+6.4
Arrhenius(A=(5.1566e-07,'m^3/(mol*s)'), n=3.96, Ea=(13.8553,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 8.86
G298 (kcal/mol) = -4.30
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); S(24), S(135); ! Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule ! [C/H3/Cs\H2\Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+S(24)=OH(2)+S(135) 5.157e-01 3.960 3.312
522. O(4) + C8H16(25) OH(2) + C8H15(136) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 10.34
G298 (kcal/mol) = -7.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(25), C8H15(136); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H16(25)=OH(2)+C8H15(136) 4.780e+04 2.710 2.110
523. O(4) + C8H16(25) OH(2) + C8H15(137) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 10.57
G298 (kcal/mol) = -7.46
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(25), C8H15(137); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H16(25)=OH(2)+C8H15(137) 4.780e+04 2.710 2.110
524. O(4) + C8H16(25) OH(2) + C8H15(138) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.8+5.6
Arrhenius(A=(6.91991e-09,'m^3/(mol*s)'), n=4.34698, Ea=(24.4585,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.66
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -17.64
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(25), C8H15(138); ! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H16(25)=OH(2)+C8H15(138) 6.920e-03 4.347 5.846
525. O(4) + C8H16(25) OH(2) + C8H15(139) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.9+5.8+6.4
Arrhenius(A=(5.1566e-07,'m^3/(mol*s)'), n=3.96, Ea=(13.8553,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 8.86
G298 (kcal/mol) = -4.30
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(25), C8H15(139); ! Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule ! [C/H3/Cs\H2\Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+C8H16(25)=OH(2)+C8H15(139) 5.157e-01 3.960 3.312
526. O(4) + C8H16(25) OH(2) + C8H15(140) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.8+6.7+7.2
Arrhenius(A=(0.00496933,'m^3/(mol*s)'), n=3.00912, Ea=(17.2293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 3.69
G298 (kcal/mol) = -15.66
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(25), C8H15(140); ! Estimated using average of templates [C_pri;O_atom_triplet] + [C/H3/Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 O(4)+C8H16(25)=OH(2)+C8H15(140) 4.969e+03 3.009 4.118
527. O(4) + C8H16(25) OH(2) + C8H15(141) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+5.9+6.3
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet]""")
H298 (kcal/mol) = 6.24
S298 (cal/mol*K) = 7.25
G298 (kcal/mol) = 4.08
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(25), C8H15(141); ! Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet] O(4)+C8H16(25)=OH(2)+C8H15(141) 6.020e+10 0.700 7.630
528. O(4) + C8H16(26) OH(2) + C8H15(138) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.6+5.5+6.1
Arrhenius(A=(1.06772e-08,'m^3/(mol*s)'), n=4.34, Ea=(8.5717,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H/Cs2Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2Cd;O_atom_triplet]""")
H298 (kcal/mol) = -19.36
S298 (cal/mol*K) = 0.37
G298 (kcal/mol) = -19.47
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(26), C8H15(138); ! Estimated using template [C/H/Cs2Cd;Y_rad_birad_trirad_quadrad] for rate rule [C/H/Cs2Cd;O_atom_triplet] O(4)+C8H16(26)=OH(2)+C8H15(138) 1.068e-02 4.340 2.049
529. O(4) + C8H16(26) OH(2) + C8H15(142) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 10.57
G298 (kcal/mol) = -7.46
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(26), C8H15(142); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H16(26)=OH(2)+C8H15(142) 4.780e+04 2.710 2.110
530. O(4) + C8H16(26) OH(2) + C8H15(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.8+5.6
Arrhenius(A=(6.91991e-09,'m^3/(mol*s)'), n=4.34698, Ea=(24.4585,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.41
S298 (cal/mol*K) = 1.63
G298 (kcal/mol) = -17.90
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(26), C8H15(143); ! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H16(26)=OH(2)+C8H15(143) 6.920e-03 4.347 5.846
531. O(4) + C8H16(26) OH(2) + C8H15(144) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+7.0+7.5
Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = -4.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(26), C8H15(144); ! Exact match found for rate rule [C/H3/Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 O(4)+C8H16(26)=OH(2)+C8H15(144) 5.700e+03 3.050 3.123
532. O(4) + C8H16(26) OH(2) + C8H15(145) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.9+5.8+6.4
Arrhenius(A=(5.1566e-07,'m^3/(mol*s)'), n=3.96, Ea=(13.8553,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 8.86
G298 (kcal/mol) = -4.30
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(26), C8H15(145); ! Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule ! [C/H3/Cs\H2\Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+C8H16(26)=OH(2)+C8H15(145) 5.157e-01 3.960 3.312
533. O(4) + C8H16(26) OH(2) + C8H15(146) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+5.9+6.3
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet]""")
H298 (kcal/mol) = 6.24
S298 (cal/mol*K) = 7.25
G298 (kcal/mol) = 4.08
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(26), C8H15(146); ! Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet] O(4)+C8H16(26)=OH(2)+C8H15(146) 6.020e+10 0.700 7.630
534. O(4) + C8H16(26) OH(2) + C8H15(147) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+5.9+6.3
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet]""")
H298 (kcal/mol) = 6.24
S298 (cal/mol*K) = 7.25
G298 (kcal/mol) = 4.08
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(26), C8H15(147); ! Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet] O(4)+C8H16(26)=OH(2)+C8H15(147) 6.020e+10 0.700 7.630
535. O(4) + C8H16(27) OH(2) + C8H15(148) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.3
Arrhenius(A=(157000,'cm^3/(mol*s)','*|/',2), n=2.5, Ea=(4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_atom_triplet]""")
H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = 9.30
G298 (kcal/mol) = -9.04
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(27), C8H15(148); ! Exact match found for rate rule [C/H/Cs3;O_atom_triplet] O(4)+C8H16(27)=OH(2)+C8H15(148) 1.570e+05 2.500 1.110
536. O(4) + C8H16(27) OH(2) + C8H15(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.8+5.6
Arrhenius(A=(6.91991e-09,'m^3/(mol*s)'), n=4.34698, Ea=(24.4585,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.16
S298 (cal/mol*K) = 1.63
G298 (kcal/mol) = -17.65
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(27), C8H15(143); ! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H16(27)=OH(2)+C8H15(143) 6.920e-03 4.347 5.846
537. O(4) + C8H16(27) OH(2) + C8H15(149) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.8+5.6
Arrhenius(A=(6.91991e-09,'m^3/(mol*s)'), n=4.34698, Ea=(24.4585,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.16
S298 (cal/mol*K) = 1.63
G298 (kcal/mol) = -17.65
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(27), C8H15(149); ! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H16(27)=OH(2)+C8H15(149) 6.920e-03 4.347 5.846
538. O(4) + C8H16(27) OH(2) + C8H15(150) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+7.0+7.5
Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = -4.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(27), C8H15(150); ! Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 O(4)+C8H16(27)=OH(2)+C8H15(150) 5.700e+03 3.050 3.123
539. O(4) + C8H16(27) OH(2) + C8H15(151) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.7+7.2
Arrhenius(A=(2850,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 8.86
G298 (kcal/mol) = -4.30
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(27), C8H15(151); ! Exact match found for rate rule [C/H3/Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+C8H16(27)=OH(2)+C8H15(151) 2.850e+03 3.050 3.123
540. O(4) + C8H16(27) OH(2) + C8H15(152) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+5.9+6.3
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet]""")
H298 (kcal/mol) = 6.24
S298 (cal/mol*K) = 7.25
G298 (kcal/mol) = 4.08
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(27), C8H15(152); ! Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet] O(4)+C8H16(27)=OH(2)+C8H15(152) 6.020e+10 0.700 7.630
541. O(4) + C8H16(27) OH(2) + C8H15(153) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+5.9+6.3
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet]""")
H298 (kcal/mol) = 6.24
S298 (cal/mol*K) = 7.25
G298 (kcal/mol) = 4.08
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(27), C8H15(153); ! Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet] O(4)+C8H16(27)=OH(2)+C8H15(153) 6.020e+10 0.700 7.630
542. O(4) + C8H16(28) OH(2) + C8H15(154) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.3
Arrhenius(A=(157000,'cm^3/(mol*s)','*|/',2), n=2.5, Ea=(4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_atom_triplet]""")
H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = 9.30
G298 (kcal/mol) = -9.04
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(28), C8H15(154); ! Exact match found for rate rule [C/H/Cs3;O_atom_triplet] O(4)+C8H16(28)=OH(2)+C8H15(154) 1.570e+05 2.500 1.110
543. O(4) + C8H16(28) OH(2) + C8H15(155) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 9.88
G298 (kcal/mol) = -7.26
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(28), C8H15(155); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H16(28)=OH(2)+C8H15(155) 4.780e+04 2.710 2.110
544. O(4) + C8H16(28) OH(2) + C8H15(149) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.8+5.6
Arrhenius(A=(6.91991e-09,'m^3/(mol*s)'), n=4.34698, Ea=(24.4585,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.79
S298 (cal/mol*K) = 2.01
G298 (kcal/mol) = -18.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(28), C8H15(149); ! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H16(28)=OH(2)+C8H15(149) 6.920e-03 4.347 5.846
545. O(4) + C8H16(28) OH(2) + C8H15(156) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+7.0+7.5
Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = -4.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(28), C8H15(156); ! Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 O(4)+C8H16(28)=OH(2)+C8H15(156) 5.700e+03 3.050 3.123
546. O(4) + C8H16(28) OH(2) + C8H15(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.9+6.0+6.6
Arrhenius(A=(2.91884e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H\Cs;O_atom_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 3.69
G298 (kcal/mol) = -15.66
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(28), C8H15(157); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H\Cs;O_atom_triplet] ! Multiplied by reaction path degeneracy 3 O(4)+C8H16(28)=OH(2)+C8H15(157) 2.919e+00 3.867 5.322
547. O(4) + C8H16(28) OH(2) + C8H15(158) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+5.9+6.3
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet]""")
H298 (kcal/mol) = 6.24
S298 (cal/mol*K) = 7.25
G298 (kcal/mol) = 4.08
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(28), C8H15(158); ! Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet] O(4)+C8H16(28)=OH(2)+C8H15(158) 6.020e+10 0.700 7.630
548. O(4) + C8H16(28) OH(2) + C8H15(159) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+5.9+6.3
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet]""")
H298 (kcal/mol) = 6.24
S298 (cal/mol*K) = 7.25
G298 (kcal/mol) = 4.08
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(28), C8H15(159); ! Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet] O(4)+C8H16(28)=OH(2)+C8H15(159) 6.020e+10 0.700 7.630
549. O(4) + C8H16(29) OH(2) + C8H15(160) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.3
Arrhenius(A=(157000,'cm^3/(mol*s)','*|/',2), n=2.5, Ea=(4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;O_atom_triplet]""")
H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = 9.30
G298 (kcal/mol) = -9.04
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(29), C8H15(160); ! Exact match found for rate rule [C/H/Cs3;O_atom_triplet] O(4)+C8H16(29)=OH(2)+C8H15(160) 1.570e+05 2.500 1.110
550. O(4) + C8H16(29) OH(2) + C8H15(161) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 9.88
G298 (kcal/mol) = -7.26
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(29), C8H15(161); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H16(29)=OH(2)+C8H15(161) 4.780e+04 2.710 2.110
551. O(4) + C8H16(29) OH(2) + C8H15(162) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47800,'cm^3/(mol*s)','*|/',2), n=2.71, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 10.34
G298 (kcal/mol) = -7.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(29), C8H15(162); ! Exact match found for rate rule [C/H2/NonDeC;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H16(29)=OH(2)+C8H15(162) 4.780e+04 2.710 2.110
552. O(4) + C8H16(29) OH(2) + C8H15(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.8+5.6
Arrhenius(A=(6.91991e-09,'m^3/(mol*s)'), n=4.34698, Ea=(24.4585,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.50
S298 (cal/mol*K) = 2.85
G298 (kcal/mol) = -18.35
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(29), C8H15(157); ! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] ! Multiplied by reaction path degeneracy 2 O(4)+C8H16(29)=OH(2)+C8H15(157) 6.920e-03 4.347 5.846
553. O(4) + C8H16(29) OH(2) + C8H15(163) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+7.0+7.5
Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = -4.39
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(29), C8H15(163); ! Estimated using template [C/H3/Cs;O_atom_triplet] for rate rule [C/H3/Cs\TwoNonDe;O_atom_triplet] ! Multiplied by reaction path degeneracy 6 O(4)+C8H16(29)=OH(2)+C8H15(163) 5.700e+03 3.050 3.123
554. O(4) + C8H16(29) OH(2) + C8H15(164) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+5.9+6.3
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet]""")
H298 (kcal/mol) = 6.24
S298 (cal/mol*K) = 7.25
G298 (kcal/mol) = 4.08
! Template reaction: H_Abstraction ! Flux pairs: O(4), OH(2); C8H16(29), C8H15(164); ! Exact match found for rate rule [Cd/H/NonDeC;O_atom_triplet] O(4)+C8H16(29)=OH(2)+C8H15(164) 6.020e+10 0.700 7.630
555. OH(2) + C8H15(165) O(4) + C8H16(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.2+6.3+6.4
Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [OH_rad_H;Cd_Cd\H\Cs|H2|Cs_pri_rad]""")
H298 (kcal/mol) = -8.44
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -6.40
! Template reaction: H_Abstraction ! Flux pairs: OH(2), O(4); C8H15(165), C8H16(29); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [OH_rad_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] OH(2)+C8H15(165)=O(4)+C8H16(29) 1.000e+00 3.520 -7.480
556. C(33) + CH2(34) CH3(5) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.3+5.4+6.0
Arrhenius(A=(36143,'m^3/(mol*s)'), n=0.865, Ea=(54.9495,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_H;CH2_triplet] + [C_methane;Y_1centerbirad] for rate rule [C_methane;CH2_triplet] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -5.42
S298 (cal/mol*K) = 1.76
G298 (kcal/mol) = -5.94
! Template reaction: H_Abstraction ! Flux pairs: CH2(34), CH3(5); C(33), CH3(5); ! Estimated using average of templates [Cs_H;CH2_triplet] + [C_methane;Y_1centerbirad] for rate rule [C_methane;CH2_triplet] ! Multiplied by reaction path degeneracy 4 C(33)+CH2(34)=CH3(5)+CH3(5) 3.614e+10 0.865 13.133
557. OOH(1) + C(33) CH3(5) + O2(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+1.2+2.6+3.2
Arrhenius(A=(1.812e+11,'cm^3/(mol*s)','*|/',5), n=0, Ea=(77.7387,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;O_rad/NonDeO] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 17.45
S298 (cal/mol*K) = 2.86
G298 (kcal/mol) = 16.59
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); OOH(1), O2(6); ! Exact match found for rate rule [C_methane;O_rad/NonDeO] ! Multiplied by reaction path degeneracy 4 OOH(1)+C(33)=CH3(5)+O2(6) 1.812e+11 0.000 18.580
558. C8H18(7) + CH3(5) C(33) + C8H17(35) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.2+5.2+5.9
Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;C_methyl]""")
H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -9.15
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18(7), C8H17(35); ! Exact match found for rate rule [C/H/Cs3;C_methyl] C8H18(7)+CH3(5)=C(33)+C8H17(35) 1.130e-02 4.340 4.100
559. C8H18(7) + CH3(5) C(33) + C8H17(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = -7.37
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18(7), C8H17(36); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 C8H18(7)+CH3(5)=C(33)+C8H17(36) 1.606e-02 4.340 6.000
560. C8H18(7) + CH3(5) C(33) + C8H17(37) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.0+4.5+5.4
Arrhenius(A=(6.732e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 9""")
H298 (kcal/mol) = -3.98
S298 (cal/mol*K) = 4.06
G298 (kcal/mol) = -5.19
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18(7), C8H17(37); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 9 C8H18(7)+CH3(5)=C(33)+C8H17(37) 6.732e-05 4.990 8.000
561. C(33) + C8H17(38) C8H18(7) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = 4.50
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C8H17(38), C8H18(7); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C8H17(38)=C8H18(7)+CH3(5) 8.640e-02 4.140 12.560
562. C8H18(8) + CH3(5) C(33) + C8H17(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.2+5.2+5.9
Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;C_methyl]""")
H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = 3.28
G298 (kcal/mol) = -9.56
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18(8), C8H17(39); ! Exact match found for rate rule [C/H/Cs3;C_methyl] C8H18(8)+CH3(5)=C(33)+C8H17(39) 1.130e-02 4.340 4.100
563. C8H18(8) + CH3(5) C(33) + C8H17(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.2+5.2+5.9
Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;C_methyl]""")
H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -9.15
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18(8), C8H17(40); ! Exact match found for rate rule [C/H/Cs3;C_methyl] C8H18(8)+CH3(5)=C(33)+C8H17(40) 1.130e-02 4.340 4.100
564. C8H18(8) + CH3(5) C(33) + C8H17(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = -7.37
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18(8), C8H17(41); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 C8H18(8)+CH3(5)=C(33)+C8H17(41) 1.606e-02 4.340 6.000
565. C8H18(8) + CH3(5) C(33) + C8H17(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = -7.37
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18(8), C8H17(42); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 C8H18(8)+CH3(5)=C(33)+C8H17(42) 1.606e-02 4.340 6.000
566. C(33) + C8H17(43) C8H18(8) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = 4.50
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C8H17(43), C8H18(8); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C8H17(43)=C8H18(8)+CH3(5) 8.640e-02 4.140 12.560
567. C(33) + C8H17(44) C8H18(8) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = 4.50
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C8H17(44), C8H18(8); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C8H17(44)=C8H18(8)+CH3(5) 8.640e-02 4.140 12.560
568. C(33) + C8H17(45) C8H18(8) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = 4.41
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C8H17(45), C8H18(8); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C8H17(45)=C8H18(8)+CH3(5) 8.640e-02 4.140 12.560
569. CH3(5) + C8H18(9) C(33) + C8H17(46) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.2+5.2+5.9
Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;C_methyl]""")
H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = 3.28
G298 (kcal/mol) = -9.56
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18(9), C8H17(46); ! Exact match found for rate rule [C/H/Cs3;C_methyl] CH3(5)+C8H18(9)=C(33)+C8H17(46) 1.130e-02 4.340 4.100
570. CH3(5) + C8H18(9) C(33) + C8H17(47) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = -7.37
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18(9), C8H17(47); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H18(9)=C(33)+C8H17(47) 1.606e-02 4.340 6.000
571. CH3(5) + C8H18(9) C(33) + C8H17(48) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 2.94
G298 (kcal/mol) = -7.51
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18(9), C8H17(48); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H18(9)=C(33)+C8H17(48) 1.606e-02 4.340 6.000
572. CH3(5) + C8H18(9) C8H17(49) + C(33) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = -7.37
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18(9), C8H17(49); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H18(9)=C8H17(49)+C(33) 1.606e-02 4.340 6.000
573. CH3(5) + C8H18(9) C(33) + C8H17(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -7.57
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18(9), C8H17(50); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H18(9)=C(33)+C8H17(50) 1.606e-02 4.340 6.000
574. C(33) + C8H17(51) CH3(5) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = 4.50
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C8H17(51), C8H18(9); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C8H17(51)=CH3(5)+C8H18(9) 8.640e-02 4.140 12.560
575. C(33) + C8H17(52) CH3(5) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = 4.41
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C8H17(52), C8H18(9); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C8H17(52)=CH3(5)+C8H18(9) 8.640e-02 4.140 12.560
576. C(33) + C8H17(53) CH3(5) + C8H18(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = 4.41
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C8H17(53), C8H18(9); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C8H17(53)=CH3(5)+C8H18(9) 8.640e-02 4.140 12.560
577. C(33) + C5H11O(54) C5H12O(10) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.7+3.3+4.2
Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 5.44
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = 5.84
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C5H11O(54), C5H12O(10); ! Exact match found for rate rule [C_methane;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C(33)+C5H11O(54)=C5H12O(10)+CH3(5) 7.240e-04 4.400 10.790
578. C5H12O(10) + CH3(5) C(33) + C5H11O(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.9+4.3+5.3
Arrhenius(A=(4.488e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = 0.06
G298 (kcal/mol) = -2.06
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C5H12O(10), C5H11O(55); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 6 C5H12O(10)+CH3(5)=C(33)+C5H11O(55) 4.488e-05 4.990 8.000
579. C5H12O(10) + CH3(5) C(33) + C5H11O(56) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-05,'cm^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.98
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -4.41
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C5H12O(10), C5H11O(56); ! Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;C_methyl] ! Multiplied by reaction path degeneracy 3 C5H12O(10)+CH3(5)=C(33)+C5H11O(56) 9.330e-05 4.870 3.500
580. C(33) + C5H11O(57) C5H12O(10) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.6+5.9+6.7
Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=5, Ea=(23.3467,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methane;O_rad/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -1.54
S298 (cal/mol*K) = 3.06
G298 (kcal/mol) = -2.45
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C5H11O(57), C5H12O(10); ! Exact match found for rate rule [C_methane;O_rad/NonDeC] ! Multiplied by reaction path degeneracy 4 C(33)+C5H11O(57)=C5H12O(10)+CH3(5) 6.200e-04 5.000 5.580
581. C6H14O(11) + CH3(5) C(33) + C6H13O(58) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.2+5.2+5.9
Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;C_methyl]""")
H298 (kcal/mol) = -16.79
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = -16.15
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C6H14O(11), C6H13O(58); ! Exact match found for rate rule [C/H/Cs3;C_methyl] C6H14O(11)+CH3(5)=C(33)+C6H13O(58) 1.130e-02 4.340 4.100
582. C(33) + C6H13O(59) C6H14O(11) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.7+3.3+4.2
Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 6.63
S298 (cal/mol*K) = -2.48
G298 (kcal/mol) = 7.37
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C6H13O(59), C6H14O(11); ! Exact match found for rate rule [C_methane;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C(33)+C6H13O(59)=C6H14O(11)+CH3(5) 7.240e-04 4.400 10.790
583. C6H14O(11) + CH3(5) C(33) + C6H13O(60) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -7.57
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C6H14O(11), C6H13O(60); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 C6H14O(11)+CH3(5)=C(33)+C6H13O(60) 1.606e-02 4.340 6.000
584. C6H14O(11) + CH3(5) C(33) + C6H13O(61) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.8+5.6
Arrhenius(A=(0.00248,'cm^3/(mol*s)'), n=4.44, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CsO;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -9.69
S298 (cal/mol*K) = -1.04
G298 (kcal/mol) = -9.38
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C6H14O(11), C6H13O(61); ! Exact match found for rate rule [C/H2/CsO;C_methyl] ! Multiplied by reaction path degeneracy 2 C6H14O(11)+CH3(5)=C(33)+C6H13O(61) 2.480e-03 4.440 4.500
585. C6H14O(11) + CH3(5) C(33) + C6H13O(62) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.5+4.0+4.8
Arrhenius(A=(1.419,'cm^3/(mol*s)'), n=3.6, Ea=(46.2332,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cs\TwoNonDe;C_methyl] for rate rule [C/H3/Cs\H\Cs\Cs|O;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.98
S298 (cal/mol*K) = 1.75
G298 (kcal/mol) = -4.50
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C6H14O(11), C6H13O(62); ! Estimated using template [C/H3/Cs\TwoNonDe;C_methyl] for rate rule [C/H3/Cs\H\Cs\Cs|O;C_methyl] ! Multiplied by reaction path degeneracy 3 C6H14O(11)+CH3(5)=C(33)+C6H13O(62) 1.419e+00 3.600 11.050
586. C(33) + C6H13O(63) C6H14O(11) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = 4.41
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C6H13O(63), C6H14O(11); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C6H13O(63)=C6H14O(11)+CH3(5) 8.640e-02 4.140 12.560
587. C(33) + C6H13O(64) C6H14O(11) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.6+5.9+6.7
Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=5, Ea=(23.3467,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methane;O_rad/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -0.78
S298 (cal/mol*K) = 1.05
G298 (kcal/mol) = -1.09
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C6H13O(64), C6H14O(11); ! Exact match found for rate rule [C_methane;O_rad/NonDeC] ! Multiplied by reaction path degeneracy 4 C(33)+C6H13O(64)=C6H14O(11)+CH3(5) 6.200e-04 5.000 5.580
588. C9H18(12) + CH3(5) C(33) + C9H17(65) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.3+5.2+5.9
Arrhenius(A=(0.00587,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs2Cd;C_methyl]""")
H298 (kcal/mol) = -21.68
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -20.00
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C9H18(12), C9H17(65); ! Exact match found for rate rule [C/H/Cs2Cd;C_methyl] C9H18(12)+CH3(5)=C(33)+C9H17(65) 5.870e-03 4.340 2.200
589. C9H18(12) + CH3(5) C(33) + C9H17(66) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = -7.37
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C9H18(12), C9H17(66); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 C9H18(12)+CH3(5)=C(33)+C9H17(66) 1.606e-02 4.340 6.000
590. C9H18(12) + CH3(5) C(33) + C9H17(67) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -7.57
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C9H18(12), C9H17(67); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 C9H18(12)+CH3(5)=C(33)+C9H17(67) 1.606e-02 4.340 6.000
591. C9H18(12) + CH3(5) C(33) + C9H17(68) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.6+4.0+4.9
Arrhenius(A=(2.244e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.98
S298 (cal/mol*K) = 1.75
G298 (kcal/mol) = -4.50
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C9H18(12), C9H17(68); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 3 C9H18(12)+CH3(5)=C(33)+C9H17(68) 2.244e-05 4.990 8.000
592. C(33) + C9H17(69) C9H18(12) + CH3(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = 4.41
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C9H17(69), C9H18(12); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C9H17(69)=C9H18(12)+CH3(5) 8.640e-02 4.140 12.560
593. C9H18(12) + CH3(5) C(33) + C9H17(70) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.1+5.2+5.9
Arrhenius(A=(0.01236,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd;C_methyl] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -16.88
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = -15.77
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C9H18(12), C9H17(70); ! Exact match found for rate rule [C/H3/Cd;C_methyl] ! Multiplied by reaction path degeneracy 6 C9H18(12)+CH3(5)=C(33)+C9H17(70) 1.236e-02 4.340 4.700
594. C9H18(12) + CH3(5) C(33) + C9H17(71) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.1+4.5+5.4
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = 3.92
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = 3.97
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C9H18(12), C9H17(71); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] C9H18(12)+CH3(5)=C(33)+C9H17(71) 9.150e-03 4.340 8.400
595. C(33) + C6H11(72) CH3(5) + C6H12(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+2.1+3.7+4.7
Arrhenius(A=(0.00616,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/Cs3] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 8.58
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = 9.56
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C6H11(72), C6H12(13); ! Exact match found for rate rule [C_methane;C_rad/Cs3] ! Multiplied by reaction path degeneracy 4 C(33)+C6H11(72)=CH3(5)+C6H12(13) 6.160e-03 4.340 12.600
596. C(33) + C6H11(73) CH3(5) + C6H12(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.7+3.3+4.2
Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 6.63
S298 (cal/mol*K) = -2.48
G298 (kcal/mol) = 7.37
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C6H11(73), C6H12(13); ! Exact match found for rate rule [C_methane;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C(33)+C6H11(73)=CH3(5)+C6H12(13) 7.240e-04 4.400 10.790
597. C(33) + C6H11(74) CH3(5) + C6H12(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.7+3.3+4.2
Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 8.68
S298 (cal/mol*K) = -2.94
G298 (kcal/mol) = 9.56
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C6H11(74), C6H12(13); ! Exact match found for rate rule [C_methane;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C(33)+C6H11(74)=CH3(5)+C6H12(13) 7.240e-04 4.400 10.790
598. C(33) + C6H11(75) CH3(5) + C6H12(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = 4.50
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C6H11(75), C6H12(13); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C6H11(75)=CH3(5)+C6H12(13) 8.640e-02 4.140 12.560
599. CH3(5) + C10H16(14) C(33) + C10H15(76) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.8
Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.52
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -18.17
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C10H16(14), C10H15(76); ! Exact match found for rate rule [C/H2/CdCs;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C10H16(14)=C(33)+C10H15(76) 2.040e-01 3.990 6.270
600. CH3(5) + C10H16(14) C(33) + C10H15(77) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.8
Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -27.72
S298 (cal/mol*K) = -3.52
G298 (kcal/mol) = -26.67
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C10H16(14), C10H15(77); ! Exact match found for rate rule [C/H2/CdCs;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C10H16(14)=C(33)+C10H15(77) 2.040e-01 3.990 6.270
601. CH3(5) + C10H16(14) C(33) + C10H15(78) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.9+5.2+6.0
Arrhenius(A=(0.0594,'cm^3/(mol*s)'), n=4.26, Ea=(31.5892,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\Cs_Cd\H2;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.88
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = -15.77
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C10H16(14), C10H15(78); ! Exact match found for rate rule [C/H3/Cd\Cs_Cd\H2;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(5)+C10H16(14)=C(33)+C10H15(78) 5.940e-02 4.260 7.550
602. CH3(5) + C10H16(14) C(33) + C10H15(79) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.8+4.9+5.6
Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.88
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = -15.77
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C10H16(14), C10H15(79); ! Exact match found for rate rule [C/H3/Cd;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(5)+C10H16(14)=C(33)+C10H15(79) 6.180e-03 4.340 4.700
603. CH3(5) + C10H16(14) C(33) + C10H15(80) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.1+4.5+5.4
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = 3.92
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = 3.97
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C10H16(14), C10H15(80); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(5)+C10H16(14)=C(33)+C10H15(80) 9.150e-03 4.340 8.400
604. CH3(5) + C10H16(14) C(33) + C10H15(81) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.2+4.5+5.4
Arrhenius(A=(0.00864,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_methyl]""")
H298 (kcal/mol) = -5.28
S298 (cal/mol*K) = -1.25
G298 (kcal/mol) = -4.91
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C10H16(14), C10H15(81); ! Exact match found for rate rule [Cd/H/Cd;C_methyl] CH3(5)+C10H16(14)=C(33)+C10H15(81) 8.640e-03 4.340 8.200
605. C(33) + C10H15(82) CH3(5) + C10H16(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.1+5.3+6.1
Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\Cs2_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -6.12
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -6.29
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C10H15(82), C10H16(14); ! Estimated using template [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\Cs2_pri_rad] ! Multiplied by reaction path degeneracy 4 C(33)+C10H15(82)=CH3(5)+C10H16(14) 2.236e-02 4.340 5.700
606. C(33) + C10H15(83) CH3(5) + C10H16(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.1+5.3+6.1
Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C_methane;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -6.12
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -6.29
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C10H15(83), C10H16(14); ! Exact match found for rate rule [C_methane;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C(33)+C10H15(83)=CH3(5)+C10H16(14) 2.236e-02 4.340 5.700
607. CH3(5) + Xylene(15) C(33) + C8H9(84) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.6+4.9+5.6
Arrhenius(A=(0.0105,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cb;C_methyl] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -16.58
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -15.23
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); Xylene(15), C8H9(84); ! Exact match found for rate rule [C/H3/Cb;C_methyl] ! Multiplied by reaction path degeneracy 6 CH3(5)+Xylene(15)=C(33)+C8H9(84) 1.050e-02 4.340 6.500
608. C(33) + C8H9(85) CH3(5) + Xylene(15) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.4+5.0+5.4
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(560,'K'), Tmax=(1410,'K'), comment="""Exact match found for rate rule [C_methane;Cb_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -7.92
S298 (cal/mol*K) = -0.90
G298 (kcal/mol) = -7.65
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C8H9(85), Xylene(15); ! Exact match found for rate rule [C_methane;Cb_rad] ! Multiplied by reaction path degeneracy 4 C(33)+C8H9(85)=CH3(5)+Xylene(15) 2.000e+12 0.000 8.600
609. CH3(5) + C9H18O(16) C(33) + C9H17O(86) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.5+5.5+6.2
Arrhenius(A=(0.0226,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = 3.28
G298 (kcal/mol) = -9.56
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C9H18O(16), C9H17O(86); ! Exact match found for rate rule [C/H/Cs3;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C9H18O(16)=C(33)+C9H17O(86) 2.260e-02 4.340 4.100
610. CH3(5) + C9H18O(16) C(33) + C9H17O(87) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.7+4.7+5.4
Arrhenius(A=(5.02379e-09,'m^3/(mol*s)'), n=4.28125, Ea=(15.758,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H2/OneDeC;C_methyl] + [C/H2/COCs;Cs_rad] for rate rule [C/H2/COCs;C_methyl] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -16.08
S298 (cal/mol*K) = -1.62
G298 (kcal/mol) = -15.60
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C9H18O(16), C9H17O(87); ! Estimated using average of templates [C/H2/OneDeC;C_methyl] + [C/H2/COCs;Cs_rad] for rate rule [C/H2/COCs;C_methyl] ! Multiplied by reaction path degeneracy 4 CH3(5)+C9H18O(16)=C(33)+C9H17O(87) 5.024e-03 4.281 3.766
611. C(33) + C9H17O(88) CH3(5) + C9H18O(16) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -3.13
G298 (kcal/mol) = 4.91
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C9H17O(88), C9H18O(16); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C9H17O(88)=CH3(5)+C9H18O(16) 8.640e-02 4.140 12.560
612. CH3(5) + C8H16O(17) C(33) + C8H15O(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.2+5.2+5.9
Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;C_methyl]""")
H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -9.15
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16O(17), C8H15O(89); ! Exact match found for rate rule [C/H/Cs3;C_methyl] CH3(5)+C8H16O(17)=C(33)+C8H15O(89) 1.130e-02 4.340 4.100
613. CH3(5) + C8H16O(17) C(33) + C8H15O(90) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+5.1+5.7
Arrhenius(A=(4.47561e-09,'m^3/(mol*s)'), n=4.34, Ea=(8.9956,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H/Cs2;C_methyl] for rate rule [C/H/Cs2CO;C_methyl]""")
H298 (kcal/mol) = -19.56
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -18.71
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16O(17), C8H15O(90); ! Estimated using template [C/H/Cs2;C_methyl] for rate rule [C/H/Cs2CO;C_methyl] CH3(5)+C8H16O(17)=C(33)+C8H15O(90) 4.476e-03 4.340 2.150
614. CH3(5) + C8H16O(17) C(33) + C8H15O(91) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.44
S298 (cal/mol*K) = 1.34
G298 (kcal/mol) = -5.84
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16O(17), C8H15O(91); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H16O(17)=C(33)+C8H15O(91) 1.606e-02 4.340 6.000
615. C(33) + C8H15O(92) CH3(5) + C8H16O(17) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = 4.50
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C8H15O(92), C8H16O(17); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C8H15O(92)=CH3(5)+C8H16O(17) 8.640e-02 4.140 12.560
616. CH3(5) + C8H16O(17) C(33) + C8H15O(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.6+4.0+4.9
Arrhenius(A=(2.244e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -2.43
S298 (cal/mol*K) = 0.92
G298 (kcal/mol) = -2.70
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16O(17), C8H15O(93); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(5)+C8H16O(17)=C(33)+C8H15O(93) 2.244e-05 4.990 8.000
617. CH3(5) + C8H16O(17) C(33) + C8H15O(94) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.9+5.0+5.7
Arrhenius(A=(8.86524e-09,'m^3/(mol*s)'), n=4.34, Ea=(20.2924,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_methyl] for rate rule [C/H3/CO;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -14.29
S298 (cal/mol*K) = -2.82
G298 (kcal/mol) = -13.45
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16O(17), C8H15O(94); ! Estimated using template [C/H3/OneDe;C_methyl] for rate rule [C/H3/CO;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(5)+C8H16O(17)=C(33)+C8H15O(94) 8.865e-03 4.340 4.850
618. CH3(5) + S(18) C(33) + S(95) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.3+4.2+4.8
Arrhenius(A=(0.389,'cm^3/(mol*s)'), n=3.53, Ea=(16.7778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H/Cs2O;C_methyl]""")
H298 (kcal/mol) = -9.58
S298 (cal/mol*K) = 1.75
G298 (kcal/mol) = -10.10
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(18), S(95); ! Exact match found for rate rule [C/H/Cs2O;C_methyl] CH3(5)+S(18)=C(33)+S(95) 3.890e-01 3.530 4.010
619. CH3(5) + S(18) C(33) + S(96) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.8+5.6
Arrhenius(A=(0.00248,'cm^3/(mol*s)'), n=4.44, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CsO;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = -1.63
G298 (kcal/mol) = -9.18
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(18), S(96); ! Exact match found for rate rule [C/H2/CsO;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+S(18)=C(33)+S(96) 2.480e-03 4.440 4.500
620. CH3(5) + S(18) C(33) + S(97) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.8+5.6
Arrhenius(A=(0.00248,'cm^3/(mol*s)'), n=4.44, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CsO;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -9.69
S298 (cal/mol*K) = -1.04
G298 (kcal/mol) = -9.38
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(18), S(97); ! Exact match found for rate rule [C/H2/CsO;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+S(18)=C(33)+S(97) 2.480e-03 4.440 4.500
621. CH3(5) + S(18) C(33) + S(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.0+4.5+5.4
Arrhenius(A=(6.732e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 9""")
H298 (kcal/mol) = -2.33
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -3.14
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(18), S(98); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 9 CH3(5)+S(18)=C(33)+S(98) 6.732e-05 4.990 8.000
622. CH3(5) + S(18) C(33) + S(99) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.0+4.5+5.4
Arrhenius(A=(6.732e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 9""")
H298 (kcal/mol) = -2.33
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -3.14
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(18), S(99); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 9 CH3(5)+S(18)=C(33)+S(99) 6.732e-05 4.990 8.000
623. C(33) + S(100) CH3(5) + S(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.6+5.9+6.7
Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=5, Ea=(23.3467,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methane;O_rad/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -0.78
S298 (cal/mol*K) = 1.05
G298 (kcal/mol) = -1.09
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); S(100), S(18); ! Exact match found for rate rule [C_methane;O_rad/NonDeC] ! Multiplied by reaction path degeneracy 4 C(33)+S(100)=CH3(5)+S(18) 6.200e-04 5.000 5.580
624. CH3(5) + C8H18O(19) C(33) + S(101) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.3+4.2+4.8
Arrhenius(A=(0.389,'cm^3/(mol*s)'), n=3.53, Ea=(16.7778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H/Cs2O;C_methyl]""")
H298 (kcal/mol) = -9.58
S298 (cal/mol*K) = 0.37
G298 (kcal/mol) = -9.69
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18O(19), S(101); ! Exact match found for rate rule [C/H/Cs2O;C_methyl] CH3(5)+C8H18O(19)=C(33)+S(101) 3.890e-01 3.530 4.010
625. CH3(5) + C8H18O(19) C(33) + S(102) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.3+4.2+4.8
Arrhenius(A=(0.389,'cm^3/(mol*s)'), n=3.53, Ea=(16.7778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H/Cs2O;C_methyl]""")
H298 (kcal/mol) = -9.58
S298 (cal/mol*K) = 0.37
G298 (kcal/mol) = -9.69
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18O(19), S(102); ! Exact match found for rate rule [C/H/Cs2O;C_methyl] CH3(5)+C8H18O(19)=C(33)+S(102) 3.890e-01 3.530 4.010
626. C(33) + S(103) CH3(5) + C8H18O(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.7+3.3+4.2
Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 5.44
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = 5.84
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); S(103), C8H18O(19); ! Exact match found for rate rule [C_methane;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C(33)+S(103)=CH3(5)+C8H18O(19) 7.240e-04 4.400 10.790
627. CH3(5) + C8H18O(19) C(33) + S(104) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.8+4.3+5.1
Arrhenius(A=(2.838,'cm^3/(mol*s)'), n=3.6, Ea=(46.2332,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs\H\Cs\O;C_methyl] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -2.33
S298 (cal/mol*K) = 0.52
G298 (kcal/mol) = -2.49
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18O(19), S(104); ! Exact match found for rate rule [C/H3/Cs\H\Cs\O;C_methyl] ! Multiplied by reaction path degeneracy 6 CH3(5)+C8H18O(19)=C(33)+S(104) 2.838e+00 3.600 11.050
628. CH3(5) + C8H18O(19) C(33) + S(105) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(0.0001866,'cm^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;C_methyl] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -3.98
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -4.41
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H18O(19), S(105); ! Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;C_methyl] ! Multiplied by reaction path degeneracy 6 CH3(5)+C8H18O(19)=C(33)+S(105) 1.866e-04 4.870 3.500
629. CH3(5) + C10H16(20) C(33) + S(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.2+5.2+5.9
Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;C_methyl]""")
H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = 3.28
G298 (kcal/mol) = -9.56
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C10H16(20), S(106); ! Exact match found for rate rule [C/H/Cs3;C_methyl] CH3(5)+C10H16(20)=C(33)+S(106) 1.130e-02 4.340 4.100
630. CH3(5) + C10H16(20) C(33) + S(107) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.3+5.2+5.9
Arrhenius(A=(0.00587,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs2Cd;C_methyl]""")
H298 (kcal/mol) = -21.68
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -20.00
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C10H16(20), S(107); ! Exact match found for rate rule [C/H/Cs2Cd;C_methyl] CH3(5)+C10H16(20)=C(33)+S(107) 5.870e-03 4.340 2.200
631. CH3(5) + C10H16(20) C(33) + S(108) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -8.18
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -8.94
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C10H16(20), S(108); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C10H16(20)=C(33)+S(108) 1.606e-02 4.340 6.000
632. CH3(5) + C10H16(20) C(33) + S(109) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.8
Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.15
S298 (cal/mol*K) = -6.47
G298 (kcal/mol) = -18.22
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C10H16(20), S(109); ! Exact match found for rate rule [C/H2/CdCs;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C10H16(20)=C(33)+S(109) 2.040e-01 3.990 6.270
633. CH3(5) + C10H16(20) C(33) + S(110) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.9+4.3+5.3
Arrhenius(A=(4.488e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -3.98
S298 (cal/mol*K) = 1.87
G298 (kcal/mol) = -4.54
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C10H16(20), S(110); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 6 CH3(5)+C10H16(20)=C(33)+S(110) 4.488e-05 4.990 8.000
634. CH3(5) + C10H16(20) C(33) + S(111) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.8+4.9+5.6
Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.88
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = -15.77
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C10H16(20), S(111); ! Exact match found for rate rule [C/H3/Cd;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(5)+C10H16(20)=C(33)+S(111) 6.180e-03 4.340 4.700
635. CH3(5) + C10H16(20) C(33) + S(112) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.1+4.5+5.4
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = 3.92
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = 3.97
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C10H16(20), S(112); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(5)+C10H16(20)=C(33)+S(112) 9.150e-03 4.340 8.400
636. CH3(5) + S(21) C(33) + S(113) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.8+5.4
Arrhenius(A=(0.0719,'cm^3/(mol*s)'), n=3.96, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H/Cs2/Cs\Cs|O;C_methyl]""")
H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -9.15
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(21), S(113); ! Exact match found for rate rule [C/H/Cs2/Cs\Cs|O;C_methyl] CH3(5)+S(21)=C(33)+S(113) 7.190e-02 3.960 4.500
637. C(33) + S(114) CH3(5) + S(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.7+3.3+4.2
Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 5.44
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = 5.84
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); S(114), S(21); ! Exact match found for rate rule [C_methane;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C(33)+S(114)=CH3(5)+S(21) 7.240e-04 4.400 10.790
638. CH3(5) + S(21) C(33) + S(115) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.8+5.6
Arrhenius(A=(0.00248,'cm^3/(mol*s)'), n=4.44, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CsO;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.38
S298 (cal/mol*K) = -0.98
G298 (kcal/mol) = -6.09
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(21), S(115); ! Exact match found for rate rule [C/H2/CsO;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+S(21)=C(33)+S(115) 2.480e-03 4.440 4.500
639. C(33) + S(116) CH3(5) + S(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = 4.50
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); S(116), S(21); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+S(116)=CH3(5)+S(21) 8.640e-02 4.140 12.560
640. CH3(5) + S(21) C(33) + S(117) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.9+5.0+5.7
Arrhenius(A=(8.86524e-09,'m^3/(mol*s)'), n=4.34, Ea=(20.2924,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_methyl] for rate rule [C/H3/CO;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -2.31
S298 (cal/mol*K) = 0.30
G298 (kcal/mol) = -2.40
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(21), S(117); ! Estimated using template [C/H3/OneDe;C_methyl] for rate rule [C/H3/CO;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(5)+S(21)=C(33)+S(117) 8.865e-03 4.340 4.850
641. CH3(5) + S(22) C(33) + S(118) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+5.1+5.7
Arrhenius(A=(4.47561e-09,'m^3/(mol*s)'), n=4.34, Ea=(8.9956,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H/Cs2;C_methyl] for rate rule [C/H/Cs2CO;C_methyl]""")
H298 (kcal/mol) = -16.79
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = -15.74
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(22), S(118); ! Estimated using template [C/H/Cs2;C_methyl] for rate rule [C/H/Cs2CO;C_methyl] CH3(5)+S(22)=C(33)+S(118) 4.476e-03 4.340 2.150
642. CH3(5) + S(22) C(33) + S(119) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.8+5.6
Arrhenius(A=(0.00248,'cm^3/(mol*s)'), n=4.44, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CsO;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.38
S298 (cal/mol*K) = -0.98
G298 (kcal/mol) = -6.09
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(22), S(119); ! Exact match found for rate rule [C/H2/CsO;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+S(22)=C(33)+S(119) 2.480e-03 4.440 4.500
643. CH3(5) + S(22) C(33) + S(120) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.9+4.3+5.3
Arrhenius(A=(4.488e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -2.43
S298 (cal/mol*K) = 0.92
G298 (kcal/mol) = -2.70
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(22), S(120); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 6 CH3(5)+S(22)=C(33)+S(120) 4.488e-05 4.990 8.000
644. C(33) + S(121) CH3(5) + S(22) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 2.31
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = 2.40
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); S(121), S(22); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+S(121)=CH3(5)+S(22) 8.640e-02 4.140 12.560
645. CH3(5) + C6H8O(23) C(33) + C6H7O(122) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.8
Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.54
S298 (cal/mol*K) = -10.17
G298 (kcal/mol) = -18.51
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C6H8O(23), C6H7O(122); ! Exact match found for rate rule [C/H2/CdCs;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C6H8O(23)=C(33)+C6H7O(122) 2.040e-01 3.990 6.270
646. CH3(5) + C6H8O(23) C(33) + C6H7O(123) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.4+4.4+5.1
Arrhenius(A=(2.5119e-09,'m^3/(mol*s)'), n=4.28125, Ea=(15.758,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H2/OneDeC;C_methyl] + [C/H2/COCs;Cs_rad] for rate rule [C/H2/COCs;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.33
S298 (cal/mol*K) = -6.72
G298 (kcal/mol) = -17.33
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C6H8O(23), C6H7O(123); ! Estimated using average of templates [C/H2/OneDeC;C_methyl] + [C/H2/COCs;Cs_rad] for rate rule [C/H2/COCs;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C6H8O(23)=C(33)+C6H7O(123) 2.512e-03 4.281 3.766
647. CH3(5) + C6H8O(23) C(33) + C6H7O(124) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.8+4.9+5.6
Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -15.69
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = -14.17
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C6H8O(23), C6H7O(124); ! Exact match found for rate rule [C/H3/Cd;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(5)+C6H8O(23)=C(33)+C6H7O(124) 6.180e-03 4.340 4.700
648. CH3(5) + C6H8O(23) C(33) + C6H7O(125) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.1+4.5+5.3
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(36.5215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl] Ea raised from 36.1 to 36.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.62
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = 8.67
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C6H8O(23), C6H7O(125); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] ! Ea raised from 36.1 to 36.5 kJ/mol to match endothermicity of reaction. CH3(5)+C6H8O(23)=C(33)+C6H7O(125) 9.150e-03 4.340 8.729
649. CH3(5) + S(24) C(33) + S(126) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.3+4.2+4.8
Arrhenius(A=(0.389,'cm^3/(mol*s)'), n=3.53, Ea=(16.7778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H/Cs2O;C_methyl]""")
H298 (kcal/mol) = -9.58
S298 (cal/mol*K) = 1.75
G298 (kcal/mol) = -10.10
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(24), S(126); ! Exact match found for rate rule [C/H/Cs2O;C_methyl] CH3(5)+S(24)=C(33)+S(126) 3.890e-01 3.530 4.010
650. CH3(5) + S(24) C(33) + S(127) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.3+4.2+4.8
Arrhenius(A=(0.389,'cm^3/(mol*s)'), n=3.53, Ea=(16.7778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H/Cs2O;C_methyl]""")
H298 (kcal/mol) = -9.58
S298 (cal/mol*K) = 1.75
G298 (kcal/mol) = -10.10
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(24), S(127); ! Exact match found for rate rule [C/H/Cs2O;C_methyl] CH3(5)+S(24)=C(33)+S(127) 3.890e-01 3.530 4.010
651. C(33) + S(128) CH3(5) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.7+3.3+4.2
Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 5.44
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = 5.84
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); S(128), S(24); ! Exact match found for rate rule [C_methane;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C(33)+S(128)=CH3(5)+S(24) 7.240e-04 4.400 10.790
652. C(33) + S(129) CH3(5) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.7+3.3+4.2
Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 5.44
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = 5.84
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); S(129), S(24); ! Exact match found for rate rule [C_methane;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C(33)+S(129)=CH3(5)+S(24) 7.240e-04 4.400 10.790
653. C(33) + S(130) CH3(5) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.7+3.3+4.2
Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 5.44
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = 5.84
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); S(130), S(24); ! Exact match found for rate rule [C_methane;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C(33)+S(130)=CH3(5)+S(24) 7.240e-04 4.400 10.790
654. CH3(5) + S(24) C(33) + S(131) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 2.94
G298 (kcal/mol) = -7.51
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(24), S(131); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+S(24)=C(33)+S(131) 1.606e-02 4.340 6.000
655. C(33) + S(132) CH3(5) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.7+3.3+4.2
Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 6.63
S298 (cal/mol*K) = -2.94
G298 (kcal/mol) = 7.51
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); S(132), S(24); ! Exact match found for rate rule [C_methane;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C(33)+S(132)=CH3(5)+S(24) 7.240e-04 4.400 10.790
656. CH3(5) + S(24) C(33) + S(133) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -7.57
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(24), S(133); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+S(24)=C(33)+S(133) 1.606e-02 4.340 6.000
657. CH3(5) + S(24) C(33) + S(134) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.5+4.0+4.8
Arrhenius(A=(1.419,'cm^3/(mol*s)'), n=3.6, Ea=(46.2332,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs\H\Cs\O;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -2.33
S298 (cal/mol*K) = 0.52
G298 (kcal/mol) = -2.49
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); S(24), S(134); ! Exact match found for rate rule [C/H3/Cs\H\Cs\O;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(5)+S(24)=C(33)+S(134) 1.419e+00 3.600 11.050
658. C(33) + S(135) CH3(5) + S(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = 4.41
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); S(135), S(24); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+S(135)=CH3(5)+S(24) 8.640e-02 4.140 12.560
659. CH3(5) + C8H16(25) C(33) + C8H15(136) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 2.94
G298 (kcal/mol) = -7.51
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(25), C8H15(136); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H16(25)=C(33)+C8H15(136) 1.606e-02 4.340 6.000
660. CH3(5) + C8H16(25) C(33) + C8H15(137) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -7.57
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(25), C8H15(137); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H16(25)=C(33)+C8H15(137) 1.606e-02 4.340 6.000
661. CH3(5) + C8H16(25) C(33) + C8H15(138) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.8
Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.98
S298 (cal/mol*K) = -7.47
G298 (kcal/mol) = -17.75
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(25), C8H15(138); ! Exact match found for rate rule [C/H2/CdCs;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H16(25)=C(33)+C8H15(138) 2.040e-01 3.990 6.270
662. C(33) + C8H15(139) CH3(5) + C8H16(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = 4.41
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C8H15(139), C8H16(25); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C8H15(139)=CH3(5)+C8H16(25) 8.640e-02 4.140 12.560
663. CH3(5) + C8H16(25) C(33) + C8H15(140) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.1+5.2+5.9
Arrhenius(A=(0.01236,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cd;C_methyl] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -16.88
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = -15.77
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(25), C8H15(140); ! Exact match found for rate rule [C/H3/Cd;C_methyl] ! Multiplied by reaction path degeneracy 6 CH3(5)+C8H16(25)=C(33)+C8H15(140) 1.236e-02 4.340 4.700
664. CH3(5) + C8H16(25) C(33) + C8H15(141) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.1+4.5+5.4
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = 3.92
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = 3.97
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(25), C8H15(141); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(5)+C8H16(25)=C(33)+C8H15(141) 9.150e-03 4.340 8.400
665. CH3(5) + C8H16(26) C(33) + C8H15(138) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.3+5.2+5.9
Arrhenius(A=(0.00587,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs2Cd;C_methyl]""")
H298 (kcal/mol) = -21.68
S298 (cal/mol*K) = -7.03
G298 (kcal/mol) = -19.59
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(26), C8H15(138); ! Exact match found for rate rule [C/H/Cs2Cd;C_methyl] CH3(5)+C8H16(26)=C(33)+C8H15(138) 5.870e-03 4.340 2.200
666. CH3(5) + C8H16(26) C(33) + C8H15(142) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -7.57
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(26), C8H15(142); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H16(26)=C(33)+C8H15(142) 1.606e-02 4.340 6.000
667. CH3(5) + C8H16(26) C(33) + C8H15(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.8
Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.73
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = -18.01
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(26), C8H15(143); ! Exact match found for rate rule [C/H2/CdCs;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H16(26)=C(33)+C8H15(143) 2.040e-01 3.990 6.270
668. CH3(5) + C8H16(26) C(33) + C8H15(144) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.9+4.3+5.3
Arrhenius(A=(4.488e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -3.98
S298 (cal/mol*K) = 1.75
G298 (kcal/mol) = -4.50
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(26), C8H15(144); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 6 CH3(5)+C8H16(26)=C(33)+C8H15(144) 4.488e-05 4.990 8.000
669. C(33) + C8H15(145) CH3(5) + C8H16(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = 4.41
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C8H15(145), C8H16(26); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C8H15(145)=CH3(5)+C8H16(26) 8.640e-02 4.140 12.560
670. CH3(5) + C8H16(26) C(33) + C8H15(146) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.1+4.5+5.4
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = 3.92
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = 3.97
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(26), C8H15(146); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(5)+C8H16(26)=C(33)+C8H15(146) 9.150e-03 4.340 8.400
671. CH3(5) + C8H16(26) C(33) + C8H15(147) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.1+4.5+5.4
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = 3.92
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = 3.97
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(26), C8H15(147); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(5)+C8H16(26)=C(33)+C8H15(147) 9.150e-03 4.340 8.400
672. CH3(5) + C8H16(27) C(33) + C8H15(148) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.2+5.2+5.9
Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;C_methyl]""")
H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -9.15
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(27), C8H15(148); ! Exact match found for rate rule [C/H/Cs3;C_methyl] CH3(5)+C8H16(27)=C(33)+C8H15(148) 1.130e-02 4.340 4.100
673. CH3(5) + C8H16(27) C(33) + C8H15(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.8
Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.48
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = -17.76
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(27), C8H15(143); ! Exact match found for rate rule [C/H2/CdCs;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H16(27)=C(33)+C8H15(143) 2.040e-01 3.990 6.270
674. CH3(5) + C8H16(27) C(33) + C8H15(149) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.8
Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.48
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = -17.76
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(27), C8H15(149); ! Exact match found for rate rule [C/H2/CdCs;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H16(27)=C(33)+C8H15(149) 2.040e-01 3.990 6.270
675. C(33) + C8H15(150) CH3(5) + C8H16(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = 4.50
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C8H15(150), C8H16(27); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C8H15(150)=CH3(5)+C8H16(27) 8.640e-02 4.140 12.560
676. CH3(5) + C8H16(27) C(33) + C8H15(151) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.6+4.0+4.9
Arrhenius(A=(2.244e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.98
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -4.41
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(27), C8H15(151); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(5)+C8H16(27)=C(33)+C8H15(151) 2.244e-05 4.990 8.000
677. CH3(5) + C8H16(27) C(33) + C8H15(152) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.1+4.5+5.4
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = 3.92
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = 3.97
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(27), C8H15(152); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(5)+C8H16(27)=C(33)+C8H15(152) 9.150e-03 4.340 8.400
678. CH3(5) + C8H16(27) C(33) + C8H15(153) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.1+4.5+5.4
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = 3.92
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = 3.97
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(27), C8H15(153); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(5)+C8H16(27)=C(33)+C8H15(153) 9.150e-03 4.340 8.400
679. CH3(5) + C8H16(28) C(33) + C8H15(154) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.2+5.2+5.9
Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;C_methyl]""")
H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -9.15
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(28), C8H15(154); ! Exact match found for rate rule [C/H/Cs3;C_methyl] CH3(5)+C8H16(28)=C(33)+C8H15(154) 1.130e-02 4.340 4.100
680. CH3(5) + C8H16(28) C(33) + C8H15(155) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = -7.37
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(28), C8H15(155); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H16(28)=C(33)+C8H15(155) 1.606e-02 4.340 6.000
681. CH3(5) + C8H16(28) C(33) + C8H15(149) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.8
Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.11
S298 (cal/mol*K) = -5.39
G298 (kcal/mol) = -18.50
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(28), C8H15(149); ! Exact match found for rate rule [C/H2/CdCs;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H16(28)=C(33)+C8H15(149) 2.040e-01 3.990 6.270
682. C(33) + C8H15(156) CH3(5) + C8H16(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = 4.50
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C8H15(156), C8H16(28); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C8H15(156)=CH3(5)+C8H16(28) 8.640e-02 4.140 12.560
683. CH3(5) + C8H16(28) C(33) + C8H15(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+4.0+5.3+6.1
Arrhenius(A=(0.072,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.88
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = -15.77
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(28), C8H15(157); ! Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(5)+C8H16(28)=C(33)+C8H15(157) 7.200e-02 4.250 7.530
684. CH3(5) + C8H16(28) C(33) + C8H15(158) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.1+4.5+5.4
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = 3.92
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = 3.97
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(28), C8H15(158); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(5)+C8H16(28)=C(33)+C8H15(158) 9.150e-03 4.340 8.400
685. CH3(5) + C8H16(28) C(33) + C8H15(159) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.1+4.5+5.4
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = 3.92
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = 3.97
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(28), C8H15(159); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(5)+C8H16(28)=C(33)+C8H15(159) 9.150e-03 4.340 8.400
686. CH3(5) + C8H16(29) C(33) + C8H15(160) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.2+5.2+5.9
Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H/Cs3;C_methyl]""")
H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -9.15
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(29), C8H15(160); ! Exact match found for rate rule [C/H/Cs3;C_methyl] CH3(5)+C8H16(29)=C(33)+C8H15(160) 1.130e-02 4.340 4.100
687. CH3(5) + C8H16(29) C(33) + C8H15(161) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = -7.37
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(29), C8H15(161); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H16(29)=C(33)+C8H15(161) 1.606e-02 4.340 6.000
688. CH3(5) + C8H16(29) C(33) + C8H15(162) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.9
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 2.94
G298 (kcal/mol) = -7.51
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(29), C8H15(162); ! Exact match found for rate rule [C/H2/NonDeC;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H16(29)=C(33)+C8H15(162) 1.606e-02 4.340 6.000
689. CH3(5) + C8H16(29) C(33) + C8H15(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.8
Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H2/CdCs;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.82
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -18.46
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(29), C8H15(157); ! Exact match found for rate rule [C/H2/CdCs;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(5)+C8H16(29)=C(33)+C8H15(157) 2.040e-01 3.990 6.270
690. C(33) + C8H15(163) CH3(5) + C8H16(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = 4.50
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C8H15(163), C8H16(29); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(33)+C8H15(163)=CH3(5)+C8H16(29) 8.640e-02 4.140 12.560
691. CH3(5) + C8H16(29) C(33) + C8H15(164) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.1+4.5+5.4
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = 3.92
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = 3.97
! Template reaction: H_Abstraction ! Flux pairs: CH3(5), C(33); C8H16(29), C8H15(164); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(5)+C8H16(29)=C(33)+C8H15(164) 9.150e-03 4.340 8.400
692. C(33) + C8H15(165) CH3(5) + C8H16(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.5+6.1+6.5
Arrhenius(A=(2.99065e-07,'m^3/(mol*s)'), n=3.93, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] + [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -6.12
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -6.29
! Template reaction: H_Abstraction ! Flux pairs: C(33), CH3(5); C8H15(165), C8H16(29); ! Estimated using average of templates [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] + [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C(33)+C8H15(165)=CH3(5)+C8H16(29) 2.991e-01 3.930 -0.890